N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide

C18H14N2O2S — CID 90549139

IUPACN-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccccc1C#CCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H14N2O2S/c1-22-16-7-3-2-5-13(16)6-4-10-19-18(21)14-8-9-15-17(11-14)23-12-20-15/h2-3,5,7-9,11-12H,10H2,1H3,(H,19,21)
InChIKeyXSXNDPCEXWTTFS-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.09
Rot. Bonds3

About N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide

N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 90549139) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
PubChem CID90549139
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC NameN-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccccc1C#CCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H14N2O2S/c1-22-16-7-3-2-5-13(16)6-4-10-19-18(21)14-8-9-15-17(11-14)23-12-20-15/h2-3,5,7-9,11-12H,10H2,1H3,(H,19,21)
InChIKeyXSXNDPCEXWTTFS-UHFFFAOYSA-N
XLogP3.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.09
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

3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
3-methoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549199
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549689
3,4-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549224
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791
N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
CID 90580027
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90578398
N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 2488235
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide
CID 90599506
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide (CID 90549139) is N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide is COc1ccccc1C#CCNC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is XSXNDPCEXWTTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-22-16-7-3-2-5-13(16)6-4-10-19-18(21)14-8-9-15-17(11-14)23-12-20-15/h2-3,5,7-9,11-12H,10H2,1H3,(H,19,21).
What are the key properties of N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide?
N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 90549139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).