N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide

C17H17N3O3S3 — CID 2546709

IUPACN-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3ccc(CNC(C)=O)cc3)cc2s1
InChIInChI=1S/C17H17N3O3S3/c1-11(21)18-10-12-3-6-14(7-4-12)26(22,23)20-13-5-8-15-16(9-13)25-17(19-15)24-2/h3-9,20H,10H2,1-2H3,(H,18,21)
InChIKeyTXJHQLLGEHQPMP-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.46
Rot. Bonds6

About N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide

N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide (PubChem CID 2546709) has the molecular formula C17H17N3O3S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide
PubChem CID2546709
Molecular FormulaC17H17N3O3S3
Molecular Weight407.54 g/mol
Exact Mass407.04
IUPAC NameN-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3ccc(CNC(C)=O)cc3)cc2s1
InChIInChI=1S/C17H17N3O3S3/c1-11(21)18-10-12-3-6-14(7-4-12)26(22,23)20-13-5-8-15-16(9-13)25-17(19-15)24-2/h3-9,20H,10H2,1-2H3,(H,18,21)
InChIKeyTXJHQLLGEHQPMP-UHFFFAOYSA-N
XLogP3.46
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide (CID 2546709) is N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide is CSc1nc2ccc(NS(=O)(=O)c3ccc(CNC(C)=O)cc3)cc2s1.
What is the InChIKey of N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide?
The InChIKey is TXJHQLLGEHQPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S3/c1-11(21)18-10-12-3-6-14(7-4-12)26(22,23)20-13-5-8-15-16(9-13)25-17(19-15)24-2/h3-9,20H,10H2,1-2H3,(H,18,21).
What are the key properties of N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide?
N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide is sourced from PubChem (CID 2546709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).