2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H15N3O3S — CID 63630008

IUPAC2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2cccn2C2CC2)sc1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-8-12(14(19)20)21-11(16-8)7-15-13(18)10-3-2-6-17(10)9-4-5-9/h2-3,6,9H,4-5,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyXSAUJNBQXXLKNR-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.22
Rot. Bonds5

About 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63630008) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63630008
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2cccn2C2CC2)sc1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-8-12(14(19)20)21-11(16-8)7-15-13(18)10-3-2-6-17(10)9-4-5-9/h2-3,6,9H,4-5,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyXSAUJNBQXXLKNR-UHFFFAOYSA-N
XLogP2.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63630008) is 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)c2cccn2C2CC2)sc1C(=O)O.
What is the InChIKey of 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XSAUJNBQXXLKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-12(14(19)20)21-11(16-8)7-15-13(18)10-3-2-6-17(10)9-4-5-9/h2-3,6,9H,4-5,7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63630008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).