4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid

C14H14N2O3S — CID 87952464

IUPAC4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
SMILESCC(C)c1cnc(NC(=O)c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H14N2O3S/c1-8(2)11-7-15-14(20-11)16-12(17)9-3-5-10(6-4-9)13(18)19/h3-8H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyTXJLZHCYVDXMTO-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.22
Rot. Bonds4

About 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid

4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid (PubChem CID 87952464) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
PubChem CID87952464
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
SMILESCC(C)c1cnc(NC(=O)c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H14N2O3S/c1-8(2)11-7-15-14(20-11)16-12(17)9-3-5-10(6-4-9)13(18)19/h3-8H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyTXJLZHCYVDXMTO-UHFFFAOYSA-N
XLogP3.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 22170458
4-(hydroxymethyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170724
4-methylsulfanyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170516
4-cyano-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170568
4-ethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170489
3,4-dimethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170799
4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 122048296
4-[(2-phenylsulfanylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170823
3,5-dimethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170540
3-chloro-4-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170659
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547
4-cyclohex-2-en-1-yloxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170550

Frequently Asked Questions

What is the IUPAC name of 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid (CID 87952464) is 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid is CC(C)c1cnc(NC(=O)c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The InChIKey is TXJLZHCYVDXMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8(2)11-7-15-14(20-11)16-12(17)9-3-5-10(6-4-9)13(18)19/h3-8H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 87952464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).