4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid

C20H16ClN3O2S — CID 163204297

IUPAC4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESCC1(C)N=C(c2nc(-c3ccc(C(=O)O)cc3)cs2)Nc2c(Cl)cccc21
InChIInChI=1S/C20H16ClN3O2S/c1-20(2)13-4-3-5-14(21)16(13)23-17(24-20)18-22-15(10-27-18)11-6-8-12(9-7-11)19(25)26/h3-10H,1-2H3,(H,23,24)(H,25,26)
InChIKeyOVHMNULTFRLDLU-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.27
Rot. Bonds3

About 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid

4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 163204297) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID163204297
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESCC1(C)N=C(c2nc(-c3ccc(C(=O)O)cc3)cs2)Nc2c(Cl)cccc21
InChIInChI=1S/C20H16ClN3O2S/c1-20(2)13-4-3-5-14(21)16(13)23-17(24-20)18-22-15(10-27-18)11-6-8-12(9-7-11)19(25)26/h3-10H,1-2H3,(H,23,24)(H,25,26)
InChIKeyOVHMNULTFRLDLU-UHFFFAOYSA-N
XLogP5.27
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid with MolForge

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Related Compounds

2-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)pyrimidin-5-yl]benzoic acid
CID 175755172
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483707
4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
CID 63839631
4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid
CID 163204315
2-[2-(4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzamide
CID 175755185
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
N-methyl-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1483692
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090
5-[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63549537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid (CID 163204297) is 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid is CC1(C)N=C(c2nc(-c3ccc(C(=O)O)cc3)cs2)Nc2c(Cl)cccc21.
What is the InChIKey of 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is OVHMNULTFRLDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-20(2)13-4-3-5-14(21)16(13)23-17(24-20)18-22-15(10-27-18)11-6-8-12(9-7-11)19(25)26/h3-10H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 397.89 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-chloro-4,4-dimethyl-1H-quinazolin-2-yl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 163204297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).