4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C14H18N2O4S — CID 79192079

IUPAC4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)NC1C=CC(C(=O)O)C1)CS2
InChIInChI=1S/C14H18N2O4S/c1-14-5-4-11(17)16(14)10(7-21-14)12(18)15-9-3-2-8(6-9)13(19)20/h2-3,8-10H,4-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyKUCJTJKGCNBNHR-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.59
Rot. Bonds3

About 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192079) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192079
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)NC1C=CC(C(=O)O)C1)CS2
InChIInChI=1S/C14H18N2O4S/c1-14-5-4-11(17)16(14)10(7-21-14)12(18)15-9-3-2-8(6-9)13(19)20/h2-3,8-10H,4-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyKUCJTJKGCNBNHR-UHFFFAOYSA-N
XLogP0.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79192079) is 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is CC12CCC(=O)N1C(C(=O)NC1C=CC(C(=O)O)C1)CS2.
What is the InChIKey of 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is KUCJTJKGCNBNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14-5-4-11(17)16(14)10(7-21-14)12(18)15-9-3-2-8(6-9)13(19)20/h2-3,8-10H,4-7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).