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

C20H18N4OS2 — CID 118711938

IUPAC2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one
SMILESCc1ccc2nc(Sc3sc(N)nc3C)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C20H18N4OS2/c1-12-8-9-16-15(10-12)17(25)24(11-14-6-4-3-5-7-14)20(23-16)27-18-13(2)22-19(21)26-18/h3-10H,11H2,1-2H3,(H2,21,22)
InChIKeyCMKYKCYUWYTFIQ-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.25
Rot. Bonds4

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

2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one (PubChem CID 118711938) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one
PubChem CID118711938
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one
SMILESCc1ccc2nc(Sc3sc(N)nc3C)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C20H18N4OS2/c1-12-8-9-16-15(10-12)17(25)24(11-14-6-4-3-5-7-14)20(23-16)27-18-13(2)22-19(21)26-18/h3-10H,11H2,1-2H3,(H2,21,22)
InChIKeyCMKYKCYUWYTFIQ-UHFFFAOYSA-N
XLogP4.25
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.25
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]-3-benzyl-6-methylquinazolin-4-one?
The IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one (CID 118711938) is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one.
What is the SMILES notation for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one?
The canonical SMILES for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one is Cc1ccc2nc(Sc3sc(N)nc3C)n(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one?
The InChIKey is CMKYKCYUWYTFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-12-8-9-16-15(10-12)17(25)24(11-14-6-4-3-5-7-14)20(23-16)27-18-13(2)22-19(21)26-18/h3-10H,11H2,1-2H3,(H2,21,22).
What are the key properties of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one?
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one has a molecular weight of 394.53 g/mol, XLogP of 4.25, 4 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]-3-benzyl-6-methylquinazolin-4-one is sourced from PubChem (CID 118711938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).