5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C19H13ClN6OS — CID 30469377

IUPAC5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n(-c4nccs4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C19H13ClN6OS/c1-2-13-15(11-4-3-5-12(20)10-11)17-23-22-16-14(26(17)24-13)6-8-25(18(16)27)19-21-7-9-28-19/h3-10H,2H2,1H3
InChIKeyFWZMMUBXFIXYLK-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.77
Rot. Bonds3

About 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 30469377) has the molecular formula C19H13ClN6OS and a molecular weight of 408.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID30469377
Molecular FormulaC19H13ClN6OS
Molecular Weight408.87 g/mol
Exact Mass408.06
IUPAC Name5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n(-c4nccs4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C19H13ClN6OS/c1-2-13-15(11-4-3-5-12(20)10-11)17-23-22-16-14(26(17)24-13)6-8-25(18(16)27)19-21-7-9-28-19/h3-10H,2H2,1H3
InChIKeyFWZMMUBXFIXYLK-UHFFFAOYSA-N
XLogP3.77
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[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-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 30469377) is 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(nnc3c(=O)n(-c4nccs4)ccc32)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is FWZMMUBXFIXYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6OS/c1-2-13-15(11-4-3-5-12(20)10-11)17-23-22-16-14(26(17)24-13)6-8-25(18(16)27)19-21-7-9-28-19/h3-10H,2H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 408.87 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 30469377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).