N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H13N5OS2 — CID 2165076

IUPACN-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H13N5OS2/c23-15(20-17-19-13-8-4-5-9-14(13)25-17)10-24-16-18-11-22(21-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,23)
InChIKeyLAUCQSIYPKATCA-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.61
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2165076) has the molecular formula C17H13N5OS2 and a molecular weight of 367.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2165076
Molecular FormulaC17H13N5OS2
Molecular Weight367.46 g/mol
Exact Mass367.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H13N5OS2/c23-15(20-17-19-13-8-4-5-9-14(13)25-17)10-24-16-18-11-22(21-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,23)
InChIKeyLAUCQSIYPKATCA-UHFFFAOYSA-N
XLogP3.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2165076) is N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LAUCQSIYPKATCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS2/c23-15(20-17-19-13-8-4-5-9-14(13)25-17)10-24-16-18-11-22(21-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 367.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2165076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).