6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

C19H17N3O3S2 — CID 175331282

IUPAC6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nc4c(C)cccc4s3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H17N3O3S2/c1-10-5-4-6-15-17(10)22-19(27-15)26-9-16-20-12-8-14(25-3)13(24-2)7-11(12)18(23)21-16/h4-8H,9H2,1-3H3,(H,20,21,23)
InChIKeyRYRHMIGVADNGHG-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.15
Rot. Bonds5

About 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 175331282) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID175331282
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nc4c(C)cccc4s3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H17N3O3S2/c1-10-5-4-6-15-17(10)22-19(27-15)26-9-16-20-12-8-14(25-3)13(24-2)7-11(12)18(23)21-16/h4-8H,9H2,1-3H3,(H,20,21,23)
InChIKeyRYRHMIGVADNGHG-UHFFFAOYSA-N
XLogP4.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 175331282) is 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is COc1cc2nc(CSc3nc4c(C)cccc4s3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is RYRHMIGVADNGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-10-5-4-6-15-17(10)22-19(27-15)26-9-16-20-12-8-14(25-3)13(24-2)7-11(12)18(23)21-16/h4-8H,9H2,1-3H3,(H,20,21,23).
What are the key properties of 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 399.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 175331282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).