2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one

C18H13ClN4OS2 — CID 118711925

IUPAC2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one
SMILESCc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H13ClN4OS2/c1-10-16(25-17(20)21-10)26-18-22-14-8-7-11(19)9-13(14)15(24)23(18)12-5-3-2-4-6-12/h2-9H,1H3,(H2,20,21)
InChIKeyBYDAZLAGVKKWJF-UHFFFAOYSA-N
MW400.92 g/mol
LogP4.54
Rot. Bonds3

About 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one

2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one (PubChem CID 118711925) has the molecular formula C18H13ClN4OS2 and a molecular weight of 400.92 g/mol. Its IUPAC name is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one
PubChem CID118711925
Molecular FormulaC18H13ClN4OS2
Molecular Weight400.92 g/mol
Exact Mass400.02
IUPAC Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one
SMILESCc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H13ClN4OS2/c1-10-16(25-17(20)21-10)26-18-22-14-8-7-11(19)9-13(14)15(24)23(18)12-5-3-2-4-6-12/h2-9H,1H3,(H2,20,21)
InChIKeyBYDAZLAGVKKWJF-UHFFFAOYSA-N
XLogP4.54
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one (CID 118711925) is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one is Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one?
The InChIKey is BYDAZLAGVKKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS2/c1-10-16(25-17(20)21-10)26-18-22-14-8-7-11(19)9-13(14)15(24)23(18)12-5-3-2-4-6-12/h2-9H,1H3,(H2,20,21).
What are the key properties of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one?
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one has a molecular weight of 400.92 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-6-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 118711925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).