(4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide

C18H24N2O3S — CID 98512356

IUPAC(4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccccc1C/C(C)=C\C(=O)N1CSC[C@@H]1C(=O)N(C)C
InChIInChI=1S/C18H24N2O3S/c1-13(9-14-7-5-6-8-16(14)23-4)10-17(21)20-12-24-11-15(20)18(22)19(2)3/h5-8,10,15H,9,11-12H2,1-4H3/b13-10-/t15-/m1/s1
InChIKeyZFUREVQSAYQJOX-VSKPTYQZSA-N
MW348.47 g/mol
LogP2.17
Rot. Bonds5

About (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide

(4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 98512356) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID98512356
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccccc1C/C(C)=C\C(=O)N1CSC[C@@H]1C(=O)N(C)C
InChIInChI=1S/C18H24N2O3S/c1-13(9-14-7-5-6-8-16(14)23-4)10-17(21)20-12-24-11-15(20)18(22)19(2)3/h5-8,10,15H,9,11-12H2,1-4H3/b13-10-/t15-/m1/s1
InChIKeyZFUREVQSAYQJOX-VSKPTYQZSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-[(2-methoxyphenyl)methyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 95151733
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126783799
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126795178
1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770838
3-benzoyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55511876
N-(2-methoxyphenyl)-3-[(E)-2-methylpent-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 132969961
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide
CID 154796308
(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide
CID 98184686
3-benzoyl-N-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 55545581
(Z)-4-(2-methoxyphenyl)-N,3-dimethyl-N-(2-pyridin-2-ylethyl)but-2-enamide
CID 98289260
3-[2-(1-benzofuran-2-yl)propanoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
CID 71979463

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide (CID 98512356) is (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide is COc1ccccc1C/C(C)=C\C(=O)N1CSC[C@@H]1C(=O)N(C)C.
What is the InChIKey of (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is ZFUREVQSAYQJOX-VSKPTYQZSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13(9-14-7-5-6-8-16(14)23-4)10-17(21)20-12-24-11-15(20)18(22)19(2)3/h5-8,10,15H,9,11-12H2,1-4H3/b13-10-/t15-/m1/s1.
What are the key properties of (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide?
(4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 98512356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).