3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

C14H13N3O3S — CID 76907533

IUPAC3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)c2cccn2C2CC2)s1
InChIInChI=1S/C14H13N3O3S/c18-12(19)6-5-10-8-15-14(21-10)16-13(20)11-2-1-7-17(11)9-3-4-9/h1-2,5-9H,3-4H2,(H,18,19)(H,15,16,20)
InChIKeyKGVLPRVAEBXBRF-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.63
Rot. Bonds5

About 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76907533) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76907533
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)c2cccn2C2CC2)s1
InChIInChI=1S/C14H13N3O3S/c18-12(19)6-5-10-8-15-14(21-10)16-13(20)11-2-1-7-17(11)9-3-4-9/h1-2,5-9H,3-4H2,(H,18,19)(H,15,16,20)
InChIKeyKGVLPRVAEBXBRF-UHFFFAOYSA-N
XLogP2.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76907533) is 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(NC(=O)c2cccn2C2CC2)s1.
What is the InChIKey of 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is KGVLPRVAEBXBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-12(19)6-5-10-8-15-14(21-10)16-13(20)11-2-1-7-17(11)9-3-4-9/h1-2,5-9H,3-4H2,(H,18,19)(H,15,16,20).
What are the key properties of 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76907533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).