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

C19H21N5O3S2 — CID 77287634

IUPAC2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1c(NCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)nc2ccccc21
InChIInChI=1S/C19H21N5O3S2/c1-23-15-5-3-2-4-13(15)21-18(23)20-10-12-6-7-16(25)24(12)8-9-28-19-22-14(11-29-19)17(26)27/h2-5,11-12H,6-10H2,1H3,(H,20,21)(H,26,27)
InChIKeyJMJFPXSCUHWUKT-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.92
Rot. Bonds8

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

2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287634) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77287634
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1c(NCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)nc2ccccc21
InChIInChI=1S/C19H21N5O3S2/c1-23-15-5-3-2-4-13(15)21-18(23)20-10-12-6-7-16(25)24(12)8-9-28-19-22-14(11-29-19)17(26)27/h2-5,11-12H,6-10H2,1H3,(H,20,21)(H,26,27)
InChIKeyJMJFPXSCUHWUKT-UHFFFAOYSA-N
XLogP2.92
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287634) is 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is Cn1c(NCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)nc2ccccc21.
What is the InChIKey of 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JMJFPXSCUHWUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-23-15-5-3-2-4-13(15)21-18(23)20-10-12-6-7-16(25)24(12)8-9-28-19-22-14(11-29-19)17(26)27/h2-5,11-12H,6-10H2,1H3,(H,20,21)(H,26,27).
What are the key properties of 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 431.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).