2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

C18H14N4O4S3 — CID 25042670

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H14N4O4S3/c23-16(11-28-18-21-14-3-1-2-4-15(14)26-18)20-12-5-7-13(8-6-12)29(24,25)22-17-19-9-10-27-17/h1-10H,11H2,(H,19,22)(H,20,23)
InChIKeyJOMUJRWXRBSLLZ-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.82
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 25042670) has the molecular formula C18H14N4O4S3 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
PubChem CID25042670
Molecular FormulaC18H14N4O4S3
Molecular Weight446.54 g/mol
Exact Mass446.02
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H14N4O4S3/c23-16(11-28-18-21-14-3-1-2-4-15(14)26-18)20-12-5-7-13(8-6-12)29(24,25)22-17-19-9-10-27-17/h1-10H,11H2,(H,19,22)(H,20,23)
InChIKeyJOMUJRWXRBSLLZ-UHFFFAOYSA-N
XLogP3.82
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 684828
N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 654435
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2999907
3-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(phenylcarbamoylsulfamoyl)phenyl]propanamide
CID 178298525
3-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]propanamide
CID 172464914
3-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(ethylcarbamothioylsulfamoyl)phenyl]propanamide
CID 178315794
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
CID 3267719
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(cyclopentylsulfamoyl)phenyl]acetamide
CID 1140848
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 2460505
2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2472946
2-(1,3-Benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-ylsulfonyl)phenyl]acetamide
CID 3173794
5-methyl-N-(4-(N-(thiazol-2-yl)sulfamoyl)phenyl)furo[3,2-b]pyridine-2-carboxamide
CID 16802401

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide (CID 25042670) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide is O=C(CSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is JOMUJRWXRBSLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S3/c23-16(11-28-18-21-14-3-1-2-4-15(14)26-18)20-12-5-7-13(8-6-12)29(24,25)22-17-19-9-10-27-17/h1-10H,11H2,(H,19,22)(H,20,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 446.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 25042670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).