2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H22N4O3S2 — CID 77287308

IUPAC2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc2cc(NCC3CCC(=O)N3CCSc3nc(C(=O)O)cs3)ccc2n1
InChIInChI=1S/C21H22N4O3S2/c1-13-2-3-14-10-15(4-6-17(14)23-13)22-11-16-5-7-19(26)25(16)8-9-29-21-24-18(12-30-21)20(27)28/h2-4,6,10,12,16,22H,5,7-9,11H2,1H3,(H,27,28)
InChIKeyXMNPVVQOMKFUMU-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.89
Rot. Bonds8

About 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287308) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77287308
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc2cc(NCC3CCC(=O)N3CCSc3nc(C(=O)O)cs3)ccc2n1
InChIInChI=1S/C21H22N4O3S2/c1-13-2-3-14-10-15(4-6-17(14)23-13)22-11-16-5-7-19(26)25(16)8-9-29-21-24-18(12-30-21)20(27)28/h2-4,6,10,12,16,22H,5,7-9,11H2,1H3,(H,27,28)
InChIKeyXMNPVVQOMKFUMU-UHFFFAOYSA-N
XLogP3.89
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413199
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-[(3,5-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287605
2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287170
2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412306
2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287965
2-[2-[2-[(2-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287905
2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410086
2-[2-[2-[(2,6-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287523
2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67411200
2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287746
2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287634

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287308) is 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc2cc(NCC3CCC(=O)N3CCSc3nc(C(=O)O)cs3)ccc2n1.
What is the InChIKey of 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XMNPVVQOMKFUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-13-2-3-14-10-15(4-6-17(14)23-13)22-11-16-5-7-19(26)25(16)8-9-29-21-24-18(12-30-21)20(27)28/h2-4,6,10,12,16,22H,5,7-9,11H2,1H3,(H,27,28).
What are the key properties of 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 442.57 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).