2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid

C15H17N3O3S — CID 119195353

IUPAC2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)C2CC2)c(C)n1-c1nccs1
InChIInChI=1S/C15H17N3O3S/c1-9-7-12(10(2)18(9)15-16-5-6-22-15)14(21)17(8-13(19)20)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyUOTIRXLBWVCBOT-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.24
Rot. Bonds5

About 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid

2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid (PubChem CID 119195353) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid
PubChem CID119195353
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)C2CC2)c(C)n1-c1nccs1
InChIInChI=1S/C15H17N3O3S/c1-9-7-12(10(2)18(9)15-16-5-6-22-15)14(21)17(8-13(19)20)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyUOTIRXLBWVCBOT-UHFFFAOYSA-N
XLogP2.24
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid (CID 119195353) is 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid is Cc1cc(C(=O)N(CC(=O)O)C2CC2)c(C)n1-c1nccs1.
What is the InChIKey of 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid?
The InChIKey is UOTIRXLBWVCBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9-7-12(10(2)18(9)15-16-5-6-22-15)14(21)17(8-13(19)20)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid?
2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid has a molecular weight of 319.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 119195353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).