2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C23H31N3O4S2 — CID 77287746

IUPAC2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCOc1ccc(NCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C23H31N3O4S2/c1-2-3-4-5-13-30-19-9-6-17(7-10-19)24-15-18-8-11-21(27)26(18)12-14-31-23-25-20(16-32-23)22(28)29/h6-7,9-10,16,18,24H,2-5,8,11-15H2,1H3,(H,28,29)
InChIKeyOGJWCOZFARJXOI-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.00
Rot. Bonds14

About 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287746) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77287746
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCOc1ccc(NCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C23H31N3O4S2/c1-2-3-4-5-13-30-19-9-6-17(7-10-19)24-15-18-8-11-21(27)26(18)12-14-31-23-25-20(16-32-23)22(28)29/h6-7,9-10,16,18,24H,2-5,8,11-15H2,1H3,(H,28,29)
InChIKeyOGJWCOZFARJXOI-UHFFFAOYSA-N
XLogP5.00
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287965
2-[2-[2-[(3,5-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287605
2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67411339
2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287308
2-[2-[2-[(2,6-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287523
2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287634
2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412331
2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413519
2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287934
2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 91434583
2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413206
2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67414362

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287746) is 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCCOc1ccc(NCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OGJWCOZFARJXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-2-3-4-5-13-30-19-9-6-17(7-10-19)24-15-18-8-11-21(27)26(18)12-14-31-23-25-20(16-32-23)22(28)29/h6-7,9-10,16,18,24H,2-5,8,11-15H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 477.65 g/mol, XLogP of 5.00, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).