2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

C17H13ClN4O3S2 — CID 175331280

IUPAC2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nc4ncc(Cl)cc4s3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C17H13ClN4O3S2/c1-24-11-4-9-10(5-12(11)25-2)20-14(21-16(9)23)7-26-17-22-15-13(27-17)3-8(18)6-19-15/h3-6H,7H2,1-2H3,(H,20,21,23)
InChIKeyYZVKGQRNEIMPAV-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.89
Rot. Bonds5

About 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 175331280) has the molecular formula C17H13ClN4O3S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID175331280
Molecular FormulaC17H13ClN4O3S2
Molecular Weight420.90 g/mol
Exact Mass420.01
IUPAC Name2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nc4ncc(Cl)cc4s3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C17H13ClN4O3S2/c1-24-11-4-9-10(5-12(11)25-2)20-14(21-16(9)23)7-26-17-22-15-13(27-17)3-8(18)6-19-15/h3-6H,7H2,1-2H3,(H,20,21,23)
InChIKeyYZVKGQRNEIMPAV-UHFFFAOYSA-N
XLogP3.89
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 175331280) is 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CSc3nc4ncc(Cl)cc4s3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is YZVKGQRNEIMPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S2/c1-24-11-4-9-10(5-12(11)25-2)20-14(21-16(9)23)7-26-17-22-15-13(27-17)3-8(18)6-19-15/h3-6H,7H2,1-2H3,(H,20,21,23).
What are the key properties of 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 420.90 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 175331280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).