2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide

C18H13ClN2OS2 — CID 90548578

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC#Cc1ccccc1Cl
InChIInChI=1S/C18H13ClN2OS2/c19-14-8-2-1-6-13(14)7-5-11-20-17(22)12-23-18-21-15-9-3-4-10-16(15)24-18/h1-4,6,8-10H,11-12H2,(H,20,22)
InChIKeyCUGYJPQXTGKOIN-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.21
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide (PubChem CID 90548578) has the molecular formula C18H13ClN2OS2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide
PubChem CID90548578
Molecular FormulaC18H13ClN2OS2
Molecular Weight372.90 g/mol
Exact Mass372.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC#Cc1ccccc1Cl
InChIInChI=1S/C18H13ClN2OS2/c19-14-8-2-1-6-13(14)7-5-11-20-17(22)12-23-18-21-15-9-3-4-10-16(15)24-18/h1-4,6,8-10H,11-12H2,(H,20,22)
InChIKeyCUGYJPQXTGKOIN-UHFFFAOYSA-N
XLogP4.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
CID 90574743
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550492
[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7865362
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 4045804
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 90577174

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide (CID 90548578) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide is O=C(CSc1nc2ccccc2s1)NCC#Cc1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide?
The InChIKey is CUGYJPQXTGKOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2OS2/c19-14-8-2-1-6-13(14)7-5-11-20-17(22)12-23-18-21-15-9-3-4-10-16(15)24-18/h1-4,6,8-10H,11-12H2,(H,20,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide has a molecular weight of 372.90 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide is sourced from PubChem (CID 90548578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).