1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole

C68H55N6O11S-5 — CID 157066599

IUPAC1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole
SMILESCC1(C)C(C(=O)[O-])=Nc2ccccc21.CC1=Nc2cc3cccc(C(=O)[O-])c3cc2C1C.CC1=Nc2ccc3cc(C)ccc3c2C1(C)C.Cn1c(C(=O)[O-])cc2ccccc21.O=C([O-])c1nc2ccccc2o1.O=C([O-])c1nc2ccccc2s1
InChIInChI=1S/C16H17N.C15H13NO2.C11H11NO2.C10H9NO2.C8H5NO3.C8H5NO2S/c1-10-5-7-13-12(9-10)6-8-14-15(13)16(3,4)11(2)17-14;1-8-9(2)16-14-6-10-4-3-5-11(15(17)18)13(10)7-12(8)14;1-11(2)7-5-3-4-6-8(7)12-9(11)10(13)14;1-11-8-5-3-2-4-7(8)6-9(11)10(12)13;2*10-8(11)7-9-5-3-1-2-4-6(5)12-7/h5-9H,1-4H3;3-8H,1-2H3,(H,17,18);3-6H,1-2H3,(H,13,14);2-6H,1H3,(H,12,13);2*1-4H,(H,10,11)/p-5
InChIKeyABYFXSANAMGZCJ-UHFFFAOYSA-I
MW1164.29 g/mol
LogP9.14
Rot. Bonds5

About 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole

1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole (PubChem CID 157066599) has the molecular formula C68H55N6O11S-5 and a molecular weight of 1164.29 g/mol. Its IUPAC name is 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole.

Molecular Properties

Compound Name1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole
PubChem CID157066599
Molecular FormulaC68H55N6O11S-5
Molecular Weight1164.29 g/mol
Exact Mass1163.37
IUPAC Name1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole
SMILESCC1(C)C(C(=O)[O-])=Nc2ccccc21.CC1=Nc2cc3cccc(C(=O)[O-])c3cc2C1C.CC1=Nc2ccc3cc(C)ccc3c2C1(C)C.Cn1c(C(=O)[O-])cc2ccccc21.O=C([O-])c1nc2ccccc2o1.O=C([O-])c1nc2ccccc2s1
InChIInChI=1S/C16H17N.C15H13NO2.C11H11NO2.C10H9NO2.C8H5NO3.C8H5NO2S/c1-10-5-7-13-12(9-10)6-8-14-15(13)16(3,4)11(2)17-14;1-8-9(2)16-14-6-10-4-3-5-11(15(17)18)13(10)7-12(8)14;1-11(2)7-5-3-4-6-8(7)12-9(11)10(13)14;1-11-8-5-3-2-4-7(8)6-9(11)10(12)13;2*10-8(11)7-9-5-3-1-2-4-6(5)12-7/h5-9H,1-4H3;3-8H,1-2H3,(H,17,18);3-6H,1-2H3,(H,13,14);2-6H,1H3,(H,12,13);2*1-4H,(H,10,11)/p-5
InChIKeyABYFXSANAMGZCJ-UHFFFAOYSA-I
XLogP9.14
TPSA281.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.29
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole with MolForge

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Related Compounds

4-[4-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366211
2-[6-(1,3-Benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645285
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-fluoronaphthalen-2-yl)naphthalen-2-amine
CID 164939167
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
CID 165150275
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine;4,5,7-trideuterio-N-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]-2-phenyl-N-(4,5,7-trideuterio-2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 167571784
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-naphthalen-1-ylnaphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-naphthalen-2-ylnaphthalen-2-amine
CID 167572337
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[3-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[3-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[3-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N-[6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine;N-[6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[3-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine
CID 167611326
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine
CID 167658420
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-(3-methylnaphthalen-1-yl)naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-methylnaphthalen-2-yl)naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-methylnaphthalen-1-yl)naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N-[6-(3-methylnaphthalen-1-yl)naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 167660403
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N-[6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine;N-[6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 167665491
5-Cyclohexyl-2-[5-[5-[10-[5-[5-(6-cyclohexyl-1,3-benzothiazol-2-yl)thiophen-2-yl]thiophen-2-yl]anthracen-9-yl]thiophen-2-yl]thiophen-2-yl]-1,3-benzoxazole
CID 22960175
2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole
CID 54010095

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole?
The IUPAC name of 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole (CID 157066599) is 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole.
What is the SMILES notation for 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole?
The canonical SMILES for 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole is CC1(C)C(C(=O)[O-])=Nc2ccccc21.CC1=Nc2cc3cccc(C(=O)[O-])c3cc2C1C.CC1=Nc2ccc3cc(C)ccc3c2C1(C)C.Cn1c(C(=O)[O-])cc2ccccc21.O=C([O-])c1nc2ccccc2o1.O=C([O-])c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole?
The InChIKey is ABYFXSANAMGZCJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C16H17N.C15H13NO2.C11H11NO2.C10H9NO2.C8H5NO3.C8H5NO2S/c1-10-5-7-13-12(9-10)6-8-14-15(13)16(3,4)11(2)17-14;1-8-9(2)16-14-6-10-4-3-5-11(15(17)18)13(10)7-12(8)14;1-11(2)7-5-3-4-6-8(7)12-9(11)10(13)14;1-11-8-5-3-2-4-7(8)6-9(11)10(12)13;2*10-8(11)7-9-5-3-1-2-4-6(5)12-7/h5-9H,1-4H3;3-8H,1-2H3,(H,17,18);3-6H,1-2H3,(H,13,14);2-6H,1H3,(H,12,13);2*1-4H,(H,10,11)/p-5.
What are the key properties of 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole?
1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole has a molecular weight of 1164.29 g/mol, XLogP of 9.14, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole is sourced from PubChem (CID 157066599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).