4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid

C12H13N3O3S — CID 80655849

IUPAC4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)c2ccc[nH]2)n1
InChIInChI=1S/C12H13N3O3S/c16-10(17)5-1-3-8-7-19-12(14-8)15-11(18)9-4-2-6-13-9/h2,4,6-7,13H,1,3,5H2,(H,16,17)(H,14,15,18)
InChIKeyXNCABINHRGYQFU-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.13
Rot. Bonds6

About 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80655849) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80655849
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)c2ccc[nH]2)n1
InChIInChI=1S/C12H13N3O3S/c16-10(17)5-1-3-8-7-19-12(14-8)15-11(18)9-4-2-6-13-9/h2,4,6-7,13H,1,3,5H2,(H,16,17)(H,14,15,18)
InChIKeyXNCABINHRGYQFU-UHFFFAOYSA-N
XLogP2.13
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2-oxo-1H-pyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655774
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656079
4-[2-(thiophene-3-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656589
4-[2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655799
4-[2-(thiadiazole-5-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655852
4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655686
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
4-[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656494
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid (CID 80655849) is 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)c2ccc[nH]2)n1.
What is the InChIKey of 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is XNCABINHRGYQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-10(17)5-1-3-8-7-19-12(14-8)15-11(18)9-4-2-6-13-9/h2,4,6-7,13H,1,3,5H2,(H,16,17)(H,14,15,18).
What are the key properties of 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80655849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).