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

C25H19ClN4OS — CID 10718730

IUPAC2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CNc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc2c1=O
InChIInChI=1S/C25H19ClN4OS/c1-16-6-2-5-9-22(16)30-23(28-20-8-4-3-7-19(20)24(30)31)14-27-25-29-21(15-32-25)17-10-12-18(26)13-11-17/h2-13,15H,14H2,1H3,(H,27,29)
InChIKeyDXBBWMJJLNPRGS-UHFFFAOYSA-N
MW458.97 g/mol
LogP6.08
Rot. Bonds5

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

2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 10718730) has the molecular formula C25H19ClN4OS and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one
PubChem CID10718730
Molecular FormulaC25H19ClN4OS
Molecular Weight458.97 g/mol
Exact Mass458.10
IUPAC Name2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CNc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc2c1=O
InChIInChI=1S/C25H19ClN4OS/c1-16-6-2-5-9-22(16)30-23(28-20-8-4-3-7-19(20)24(30)31)14-27-25-29-21(15-32-25)17-10-12-18(26)13-11-17/h2-13,15H,14H2,1H3,(H,27,29)
InChIKeyDXBBWMJJLNPRGS-UHFFFAOYSA-N
XLogP6.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)quinazolin-4-one
CID 10599987
6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one
CID 10651133
3-(4-chlorophenyl)-2-[(2-methylanilino)methyl]quinazolin-4-one
CID 577513
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 5141315
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23933838
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 17017854
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34807259
2-(4-chlorophenyl)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 5142369
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]acetic acid
CID 82134209
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 4118726
2-(benzylamino)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 43814202
1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43811982

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one (CID 10718730) is 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(CNc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is DXBBWMJJLNPRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4OS/c1-16-6-2-5-9-22(16)30-23(28-20-8-4-3-7-19(20)24(30)31)14-27-25-29-21(15-32-25)17-10-12-18(26)13-11-17/h2-13,15H,14H2,1H3,(H,27,29).
What are the key properties of 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one?
2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 458.97 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 10718730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).