2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C22H29N3O3S2 — CID 67410086

IUPAC2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCc1ccc(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C22H29N3O3S2/c1-2-3-4-5-16-6-8-17(9-7-16)23-14-18-10-11-20(26)25(18)12-13-29-22-24-19(15-30-22)21(27)28/h6-9,15,18,23H,2-5,10-14H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeySSJWEZAZKSVQTL-GOSISDBHSA-N
MW447.63 g/mol
LogP4.77
Rot. Bonds12

About 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67410086) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67410086
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCc1ccc(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C22H29N3O3S2/c1-2-3-4-5-16-6-8-17(9-7-16)23-14-18-10-11-20(26)25(18)12-13-29-22-24-19(15-30-22)21(27)28/h6-9,15,18,23H,2-5,10-14H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeySSJWEZAZKSVQTL-GOSISDBHSA-N
XLogP4.77
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67410086) is 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCc1ccc(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SSJWEZAZKSVQTL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-2-3-4-5-16-6-8-17(9-7-16)23-14-18-10-11-20(26)25(18)12-13-29-22-24-19(15-30-22)21(27)28/h6-9,15,18,23H,2-5,10-14H2,1H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 447.63 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67410086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).