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

C11H13N3O3S — CID 43359473

IUPAC3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCn1cc(/C=C/C(=O)N2CSCC2C(=O)O)cn1
InChIInChI=1S/C11H13N3O3S/c1-13-5-8(4-12-13)2-3-10(15)14-7-18-6-9(14)11(16)17/h2-5,9H,6-7H2,1H3,(H,16,17)/b3-2+
InChIKeyJYVYDCMAVFWCSS-NSCUHMNNSA-N
MW267.31 g/mol
LogP0.42
Rot. Bonds3

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

3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359473) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359473
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCn1cc(/C=C/C(=O)N2CSCC2C(=O)O)cn1
InChIInChI=1S/C11H13N3O3S/c1-13-5-8(4-12-13)2-3-10(15)14-7-18-6-9(14)11(16)17/h2-5,9H,6-7H2,1H3,(H,16,17)/b3-2+
InChIKeyJYVYDCMAVFWCSS-NSCUHMNNSA-N
XLogP0.42
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.42
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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Related Compounds

(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922281
3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359550
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010254
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
3-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359155
(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 93310303
3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359339
3-(2-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43664825
(4R)-N,N-diethyl-3-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 95623230
3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359567
3-(1,5-dimethylpyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43209977

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359473) is 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is Cn1cc(/C=C/C(=O)N2CSCC2C(=O)O)cn1.
What is the InChIKey of 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JYVYDCMAVFWCSS-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-13-5-8(4-12-13)2-3-10(15)14-7-18-6-9(14)11(16)17/h2-5,9H,6-7H2,1H3,(H,16,17)/b3-2+.
What are the key properties of 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).