2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one

C25H19ClN4OS — CID 11842417

IUPAC2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(-c3sc(Nc4ccc(Cl)cc4)nc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H19ClN4OS/c1-15-6-5-7-19(14-15)30-23(29-21-9-4-3-8-20(21)24(30)31)22-16(2)27-25(32-22)28-18-12-10-17(26)11-13-18/h3-14H,1-2H3,(H,27,28)
InChIKeyKKPOJZLJPCUFTA-UHFFFAOYSA-N
MW458.97 g/mol
LogP6.52
Rot. Bonds4

About 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one

2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 11842417) has the molecular formula C25H19ClN4OS and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID11842417
Molecular FormulaC25H19ClN4OS
Molecular Weight458.97 g/mol
Exact Mass458.10
IUPAC Name2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(-c3sc(Nc4ccc(Cl)cc4)nc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H19ClN4OS/c1-15-6-5-7-19(14-15)30-23(29-21-9-4-3-8-20(21)24(30)31)22-16(2)27-25(32-22)28-18-12-10-17(26)11-13-18/h3-14H,1-2H3,(H,27,28)
InChIKeyKKPOJZLJPCUFTA-UHFFFAOYSA-N
XLogP6.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-phenylquinazolin-4-one
CID 42631932
2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one
CID 46933420
2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one
CID 11842421
ethyl N-[5-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 11842423
methyl N-[4-methyl-5-(4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazol-2-yl]carbamate
CID 87662820
3-(3-methylphenyl)-2-thiophen-2-ylquinazolin-4-one
CID 722908
ethane;2-(3-methylphenyl)-3-phenylquinazolin-4-one
CID 142888475
2-(2-anilino-4-phenyl-1,3-thiazol-5-yl)-3-(2-methylphenyl)quinazolin-4-one
CID 11842419
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
4-chloro-N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294888
3-(3-hydroxyphenyl)-2-(4-methylphenyl)quinazolin-4-one
CID 717898
4-chloro-N-(2-methoxyethyl)-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42719137

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one (CID 11842417) is 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(-c3sc(Nc4ccc(Cl)cc4)nc3C)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is KKPOJZLJPCUFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4OS/c1-15-6-5-7-19(14-15)30-23(29-21-9-4-3-8-20(21)24(30)31)22-16(2)27-25(32-22)28-18-12-10-17(26)11-13-18/h3-14H,1-2H3,(H,27,28).
What are the key properties of 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one?
2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 458.97 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 11842417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).