5-(3-chlorophenyl)-4-methyl-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

C18H11ClN6OS — CID 25239766

IUPAC5-(3-chlorophenyl)-4-methyl-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
SMILESCc1nn2c(nnc3c(=O)n(-c4nccs4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H11ClN6OS/c1-10-14(11-3-2-4-12(19)9-11)16-22-21-15-13(25(16)23-10)5-7-24(17(15)26)18-20-6-8-27-18/h2-9H,1H3
InChIKeyBYHORSRRFPUXRG-UHFFFAOYSA-N
MW394.85 g/mol
LogP3.51
Rot. Bonds2

About 5-(3-chlorophenyl)-4-methyl-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-methyl-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 25239766) has the molecular formula C18H11ClN6OS and a molecular weight of 394.85 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-methyl-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-methyl-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 CID25239766
Molecular FormulaC18H11ClN6OS
Molecular Weight394.85 g/mol
Exact Mass394.04
IUPAC Name5-(3-chlorophenyl)-4-methyl-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
SMILESCc1nn2c(nnc3c(=O)n(-c4nccs4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H11ClN6OS/c1-10-14(11-3-2-4-12(19)9-11)16-22-21-15-13(25(16)23-10)5-7-24(17(15)26)18-20-6-8-27-18/h2-9H,1H3
InChIKeyBYHORSRRFPUXRG-UHFFFAOYSA-N
XLogP3.51
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3-chlorophenyl)-4-methyl-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-methyl-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-methyl-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 25239766) is 5-(3-chlorophenyl)-4-methyl-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-methyl-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-methyl-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 Cc1nn2c(nnc3c(=O)n(-c4nccs4)ccc32)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-4-methyl-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 BYHORSRRFPUXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6OS/c1-10-14(11-3-2-4-12(19)9-11)16-22-21-15-13(25(16)23-10)5-7-24(17(15)26)18-20-6-8-27-18/h2-9H,1H3.
What are the key properties of 5-(3-chlorophenyl)-4-methyl-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-methyl-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 394.85 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-methyl-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 25239766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).