5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C19H12ClN5OS — CID 42568908

IUPAC5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(ncc3c(=O)n(-c4nccs4)ccc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN5OS/c1-11-16(12-2-4-13(20)5-3-12)17-22-10-14-15(25(17)23-11)6-8-24(18(14)26)19-21-7-9-27-19/h2-10H,1H3
InChIKeyBXAOXLBZKCPXRE-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.12
Rot. Bonds2

About 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 42568908) has the molecular formula C19H12ClN5OS and a molecular weight of 393.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID42568908
Molecular FormulaC19H12ClN5OS
Molecular Weight393.86 g/mol
Exact Mass393.05
IUPAC Name5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(ncc3c(=O)n(-c4nccs4)ccc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN5OS/c1-11-16(12-2-4-13(20)5-3-12)17-22-10-14-15(25(17)23-11)6-8-24(18(14)26)19-21-7-9-27-19/h2-10H,1H3
InChIKeyBXAOXLBZKCPXRE-UHFFFAOYSA-N
XLogP4.12
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 42568908) is 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nn2c(ncc3c(=O)n(-c4nccs4)ccc32)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is BXAOXLBZKCPXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5OS/c1-11-16(12-2-4-13(20)5-3-12)17-22-10-14-15(25(17)23-11)6-8-24(18(14)26)19-21-7-9-27-19/h2-10H,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 393.86 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 42568908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).