2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

C14H17N3O3S — CID 77006558

IUPAC2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCn1cc(C=CC(=O)N2C(C(=O)O)CSC2C2CC2)cn1
InChIInChI=1S/C14H17N3O3S/c1-16-7-9(6-15-16)2-5-12(18)17-11(14(19)20)8-21-13(17)10-3-4-10/h2,5-7,10-11,13H,3-4,8H2,1H3,(H,19,20)
InChIKeyVEIXTLCARQTBJN-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.20
Rot. Bonds4

About 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006558) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006558
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCn1cc(C=CC(=O)N2C(C(=O)O)CSC2C2CC2)cn1
InChIInChI=1S/C14H17N3O3S/c1-16-7-9(6-15-16)2-5-12(18)17-11(14(19)20)8-21-13(17)10-3-4-10/h2,5-7,10-11,13H,3-4,8H2,1H3,(H,19,20)
InChIKeyVEIXTLCARQTBJN-UHFFFAOYSA-N
XLogP1.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
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 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 77006558) is 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is Cn1cc(C=CC(=O)N2C(C(=O)O)CSC2C2CC2)cn1.
What is the InChIKey of 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VEIXTLCARQTBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-16-7-9(6-15-16)2-5-12(18)17-11(14(19)20)8-21-13(17)10-3-4-10/h2,5-7,10-11,13H,3-4,8H2,1H3,(H,19,20).
What are the key properties of 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).