1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea

C17H15N5O3S2 — CID 162659201

IUPAC1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea
SMILESCc1c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C17H15N5O3S2/c1-10-15(26-17-20-13-4-2-3-5-14(13)22(10)17)21-16(23)19-11-6-8-12(9-7-11)27(18,24)25/h2-9H,1H3,(H2,18,24,25)(H2,19,21,23)
InChIKeyYURIRWNDJSOTFB-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.15
Rot. Bonds3

About 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea

1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea (PubChem CID 162659201) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea
PubChem CID162659201
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea
SMILESCc1c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C17H15N5O3S2/c1-10-15(26-17-20-13-4-2-3-5-14(13)22(10)17)21-16(23)19-11-6-8-12(9-7-11)27(18,24)25/h2-9H,1H3,(H2,18,24,25)(H2,19,21,23)
InChIKeyYURIRWNDJSOTFB-UHFFFAOYSA-N
XLogP3.15
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea (CID 162659201) is 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea is Cc1c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12.
What is the InChIKey of 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea?
The InChIKey is YURIRWNDJSOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c1-10-15(26-17-20-13-4-2-3-5-14(13)22(10)17)21-16(23)19-11-6-8-12(9-7-11)27(18,24)25/h2-9H,1H3,(H2,18,24,25)(H2,19,21,23).
What are the key properties of 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea?
1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea has a molecular weight of 401.47 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 162659201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).