3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid

C18H24N4O5S2 — CID 146630166

IUPAC3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid
SMILESCn1c(=O)n(C2NCC(CCC(=O)O)S2)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C18H24N4O5S2/c1-18(7-8-18)20-29(26,27)12-4-5-13-14(9-12)22(17(25)21(13)2)16-19-10-11(28-16)3-6-15(23)24/h4-5,9,11,16,19-20H,3,6-8,10H2,1-2H3,(H,23,24)
InChIKeyKSBYRYRZHCBILR-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.20
Rot. Bonds7

About 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid

3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid (PubChem CID 146630166) has the molecular formula C18H24N4O5S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid
PubChem CID146630166
Molecular FormulaC18H24N4O5S2
Molecular Weight440.55 g/mol
Exact Mass440.12
IUPAC Name3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid
SMILESCn1c(=O)n(C2NCC(CCC(=O)O)S2)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C18H24N4O5S2/c1-18(7-8-18)20-29(26,27)12-4-5-13-14(9-12)22(17(25)21(13)2)16-19-10-11(28-16)3-6-15(23)24/h4-5,9,11,16,19-20H,3,6-8,10H2,1-2H3,(H,23,24)
InChIKeyKSBYRYRZHCBILR-UHFFFAOYSA-N
XLogP1.20
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid (CID 146630166) is 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid is Cn1c(=O)n(C2NCC(CCC(=O)O)S2)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid?
The InChIKey is KSBYRYRZHCBILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S2/c1-18(7-8-18)20-29(26,27)12-4-5-13-14(9-12)22(17(25)21(13)2)16-19-10-11(28-16)3-6-15(23)24/h4-5,9,11,16,19-20H,3,6-8,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid?
3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid has a molecular weight of 440.55 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid is sourced from PubChem (CID 146630166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).