2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole

C30H18N2S — CID 90249801

IUPAC2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccc3ccc4c5c3c2c2c1ccc1ccc(c5c12)n4-c1nc2ccccc2s1
InChIInChI=1S/C30H18N2S/c1-30(2)17-11-7-15-9-13-20-27-23(15)25(17)26-18(30)12-8-16-10-14-21(28(27)24(16)26)32(20)29-31-19-5-3-4-6-22(19)33-29/h3-14H,1-2H3
InChIKeyHWCRWNVHSWYFCK-UHFFFAOYSA-N
MW438.56 g/mol
LogP8.37
Rot. Bonds1

About 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole

2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole (PubChem CID 90249801) has the molecular formula C30H18N2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
PubChem CID90249801
Molecular FormulaC30H18N2S
Molecular Weight438.56 g/mol
Exact Mass438.12
IUPAC Name2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccc3ccc4c5c3c2c2c1ccc1ccc(c5c12)n4-c1nc2ccccc2s1
InChIInChI=1S/C30H18N2S/c1-30(2)17-11-7-15-9-13-20-27-23(15)25(17)26-18(30)12-8-16-10-14-21(28(27)24(16)26)32(20)29-31-19-5-3-4-6-22(19)33-29/h3-14H,1-2H3
InChIKeyHWCRWNVHSWYFCK-UHFFFAOYSA-N
XLogP8.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole with MolForge

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Related Compounds

22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250060
2-(17,17-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 122464515
2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 122464529
2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole
CID 122464552
2-(12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)-1,3-benzothiazole
CID 122464537
2-(2-methylbenzimidazol-1-yl)-1,3-benzothiazole
CID 79753561
2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole
CID 122464525
2-(17-phenyl-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 122465329
2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole
CID 163890818
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole
CID 155366319
2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole
CID 122465341

Frequently Asked Questions

What is the IUPAC name of 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole?
The IUPAC name of 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole (CID 90249801) is 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole is CC1(C)c2ccc3ccc4c5c3c2c2c1ccc1ccc(c5c12)n4-c1nc2ccccc2s1.
What is the InChIKey of 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole?
The InChIKey is HWCRWNVHSWYFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2S/c1-30(2)17-11-7-15-9-13-20-27-23(15)25(17)26-18(30)12-8-16-10-14-21(28(27)24(16)26)32(20)29-31-19-5-3-4-6-22(19)33-29/h3-14H,1-2H3.
What are the key properties of 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole?
2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole has a molecular weight of 438.56 g/mol, XLogP of 8.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole is sourced from PubChem (CID 90249801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).