N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H12N4O2S3 — CID 171343126

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2O)s1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H12N4O2S3/c22-12-7-3-1-5-10(12)15-20-21-17(26-15)24-9-14(23)19-16-18-11-6-2-4-8-13(11)25-16/h1-8,22H,9H2,(H,18,19,23)
InChIKeyZWCXPDGSIDRHIV-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.25
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 171343126) has the molecular formula C17H12N4O2S3 and a molecular weight of 400.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID171343126
Molecular FormulaC17H12N4O2S3
Molecular Weight400.51 g/mol
Exact Mass400.01
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2O)s1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H12N4O2S3/c22-12-7-3-1-5-10(12)15-20-21-17(26-15)24-9-14(23)19-16-18-11-6-2-4-8-13(11)25-16/h1-8,22H,9H2,(H,18,19,23)
InChIKeyZWCXPDGSIDRHIV-UHFFFAOYSA-N
XLogP4.25
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 171343126) is N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2O)s1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ZWCXPDGSIDRHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S3/c22-12-7-3-1-5-10(12)15-20-21-17(26-15)24-9-14(23)19-16-18-11-6-2-4-8-13(11)25-16/h1-8,22H,9H2,(H,18,19,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 400.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 171343126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).