3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid

C15H18N2O3S — CID 149294057

IUPAC3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1=CC(c2csc(C)n2)=CC1
InChIInChI=1S/C15H18N2O3S/c1-3-17(7-6-14(18)19)15(20)12-5-4-11(8-12)13-9-21-10(2)16-13/h4,8-9H,3,5-7H2,1-2H3,(H,18,19)
InChIKeyXVKVRIHUXBJXRL-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.49
Rot. Bonds6

About 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid

3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid (PubChem CID 149294057) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid
PubChem CID149294057
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1=CC(c2csc(C)n2)=CC1
InChIInChI=1S/C15H18N2O3S/c1-3-17(7-6-14(18)19)15(20)12-5-4-11(8-12)13-9-21-10(2)16-13/h4,8-9H,3,5-7H2,1-2H3,(H,18,19)
InChIKeyXVKVRIHUXBJXRL-UHFFFAOYSA-N
XLogP2.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid (CID 149294057) is 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)C1=CC(c2csc(C)n2)=CC1.
What is the InChIKey of 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid?
The InChIKey is XVKVRIHUXBJXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-17(7-6-14(18)19)15(20)12-5-4-11(8-12)13-9-21-10(2)16-13/h4,8-9H,3,5-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid?
3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 149294057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).