4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid

C14H13FN2O3S — CID 75516520

IUPAC4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCCCc1ncc(C(=O)Nc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C14H13FN2O3S/c1-2-3-12-16-7-11(21-12)13(18)17-10-6-8(14(19)20)4-5-9(10)15/h4-7H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyVUMVLKFQRUURRL-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.19
Rot. Bonds5

About 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid

4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (PubChem CID 75516520) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
PubChem CID75516520
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCCCc1ncc(C(=O)Nc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C14H13FN2O3S/c1-2-3-12-16-7-11(21-12)13(18)17-10-6-8(14(19)20)4-5-9(10)15/h4-7H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyVUMVLKFQRUURRL-UHFFFAOYSA-N
XLogP3.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638170
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
N-[2-(1-hydroxyethyl)phenyl]-2-propyl-1,3-thiazole-5-carboxamide
CID 75498535
4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 114030925
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 120522326
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-propyl-1,3-thiazole-5-carboxamide
CID 111462834
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
4-fluoro-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
CID 60826073
N-(6-amino-1,3-benzodioxol-5-yl)-2-propyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119619097
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (CID 75516520) is 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is CCCc1ncc(C(=O)Nc2cc(C(=O)O)ccc2F)s1.
What is the InChIKey of 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is VUMVLKFQRUURRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-2-3-12-16-7-11(21-12)13(18)17-10-6-8(14(19)20)4-5-9(10)15/h4-7H,2-3H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-propyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 75516520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).