2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid

C23H28N2O3S — CID 70970631

IUPAC2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCc1ccc(N2C(=O)CC[C@@H]2C/C=C\c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C23H28N2O3S/c1-2-3-4-5-7-17-10-12-19(13-11-17)25-18(14-15-22(25)26)8-6-9-21-24-20(16-29-21)23(27)28/h6,9-13,16,18H,2-5,7-8,14-15H2,1H3,(H,27,28)/b9-6-/t18-/m0/s1
InChIKeyNMTVOFTYXIVMCQ-KKMIYCERSA-N
MW412.56 g/mol
LogP5.56
Rot. Bonds10

About 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid

2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 70970631) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid
PubChem CID70970631
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCc1ccc(N2C(=O)CC[C@@H]2C/C=C\c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C23H28N2O3S/c1-2-3-4-5-7-17-10-12-19(13-11-17)25-18(14-15-22(25)26)8-6-9-21-24-20(16-29-21)23(27)28/h6,9-13,16,18H,2-5,7-8,14-15H2,1H3,(H,27,28)/b9-6-/t18-/m0/s1
InChIKeyNMTVOFTYXIVMCQ-KKMIYCERSA-N
XLogP5.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 70970618
2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 68903654
2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410086
5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 69469081
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 75240605
1-(4-heptylphenyl)piperidin-4-one
CID 59549861
methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 69130740
5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane
CID 143636457
(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007794
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817
2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024050

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid (CID 70970631) is 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid is CCCCCCc1ccc(N2C(=O)CC[C@@H]2C/C=C\c2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NMTVOFTYXIVMCQ-KKMIYCERSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-2-3-4-5-7-17-10-12-19(13-11-17)25-18(14-15-22(25)26)8-6-9-21-24-20(16-29-21)23(27)28/h6,9-13,16,18H,2-5,7-8,14-15H2,1H3,(H,27,28)/b9-6-/t18-/m0/s1.
What are the key properties of 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid?
2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 412.56 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-[(2R)-1-(4-hexylphenyl)-5-oxopyrrolidin-2-yl]prop-1-enyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70970631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).