(E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid

C18H18N4O5S2 — CID 121415907

IUPAC(E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCn1c(=O)n(-c2ncc(/C=C/C(=O)O)s2)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C18H18N4O5S2/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/h3-6,9-10,20H,7-8H2,1-2H3,(H,23,24)/b6-3+
InChIKeyMPCMGTGCBAROLL-ZZXKWVIFSA-N
MW434.50 g/mol
LogP1.71
Rot. Bonds6

About (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 121415907) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID121415907
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC Name(E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCn1c(=O)n(-c2ncc(/C=C/C(=O)O)s2)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C18H18N4O5S2/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/h3-6,9-10,20H,7-8H2,1-2H3,(H,23,24)/b6-3+
InChIKeyMPCMGTGCBAROLL-ZZXKWVIFSA-N
XLogP1.71
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-2-(1,3-thiazol-5-yl)propanamide
CID 121416016
3-methyl-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2-oxobenzimidazole-5-sulfonamide
CID 121415808
1-(2-cyclopropylethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
CID 121415781
3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid
CID 146630166
3-methyl-N-(1-methylcyclopropyl)-1-[(2-methylpyrazol-3-yl)methyl]-2-oxobenzimidazole-5-sulfonamide
CID 135205664
1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415930
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-3-pyridinyl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404626
N,N-dimethyl-3-[2-[3-methyl-6-[(1-methylcyclopropyl)amino]sulfanyl-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]propanamide
CID 166655384
1-methyl-N-(1-methylcyclopropyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398085
3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398413
1-methyl-N-(1-methylcyclopropyl)-3-[(1-methylimidazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398716
3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76906643

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 121415907) is (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid is Cn1c(=O)n(-c2ncc(/C=C/C(=O)O)s2)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is MPCMGTGCBAROLL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H18N4O5S2/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/h3-6,9-10,20H,7-8H2,1-2H3,(H,23,24)/b6-3+.
What are the key properties of (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 434.50 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 121415907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).