2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide

C19H15ClN2O2S2 — CID 90574743

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC#CCOc1ccccc1Cl
InChIInChI=1S/C19H15ClN2O2S2/c20-14-7-1-3-9-16(14)24-12-6-5-11-21-18(23)13-25-19-22-15-8-2-4-10-17(15)26-19/h1-4,7-10H,11-13H2,(H,21,23)
InChIKeyRJLVBZMTCKHKRM-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.24
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide (PubChem CID 90574743) has the molecular formula C19H15ClN2O2S2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
PubChem CID90574743
Molecular FormulaC19H15ClN2O2S2
Molecular Weight402.93 g/mol
Exact Mass402.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC#CCOc1ccccc1Cl
InChIInChI=1S/C19H15ClN2O2S2/c20-14-7-1-3-9-16(14)24-12-6-5-11-21-18(23)13-25-19-22-15-8-2-4-10-17(15)26-19/h1-4,7-10H,11-13H2,(H,21,23)
InChIKeyRJLVBZMTCKHKRM-UHFFFAOYSA-N
XLogP4.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide
CID 90548578
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 90577174
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90574890
[(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-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550492
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 33065953
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90574772
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide (CID 90574743) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide is O=C(CSc1nc2ccccc2s1)NCC#CCOc1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide?
The InChIKey is RJLVBZMTCKHKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S2/c20-14-7-1-3-9-16(14)24-12-6-5-11-21-18(23)13-25-19-22-15-8-2-4-10-17(15)26-19/h1-4,7-10H,11-13H2,(H,21,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide has a molecular weight of 402.93 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide is sourced from PubChem (CID 90574743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).