2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole

C21H15N7S2 — CID 2042803

IUPAC2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1
InChIInChI=1S/C21H15N7S2/c1-13-6-8-14(9-7-13)28-19-15(10-23-28)20-25-18(26-27(20)12-22-19)11-29-21-24-16-4-2-3-5-17(16)30-21/h2-10,12H,11H2,1H3
InChIKeyJHNRUVFPNYKYGQ-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.67
Rot. Bonds4

About 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 2042803) has the molecular formula C21H15N7S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID2042803
Molecular FormulaC21H15N7S2
Molecular Weight429.53 g/mol
Exact Mass429.08
IUPAC Name2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1
InChIInChI=1S/C21H15N7S2/c1-13-6-8-14(9-7-13)28-19-15(10-23-28)20-25-18(26-27(20)12-22-19)11-29-21-24-16-4-2-3-5-17(16)30-21/h2-10,12H,11H2,1H3
InChIKeyJHNRUVFPNYKYGQ-UHFFFAOYSA-N
XLogP4.67
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[[10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 23605297
4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4908452
(E)-N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-phenylethanimine
CID 7403956
N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
CID 5166983
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 5136220
4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571435
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582520
4-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573430
4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776720
6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile
CID 53242496
4-[(3-methoxyphenoxy)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 663418
2-(1,3-benzothiazol-2-ylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 62187847

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 2042803) is 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole is Cc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1.
What is the InChIKey of 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is JHNRUVFPNYKYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7S2/c1-13-6-8-14(9-7-13)28-19-15(10-23-28)20-25-18(26-27(20)12-22-19)11-29-21-24-16-4-2-3-5-17(16)30-21/h2-10,12H,11H2,1H3.
What are the key properties of 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 429.53 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 2042803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).