N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C19H16N2OS — CID 40996450

IUPACN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2)sc2cc(CC)ccc21
InChIInChI=1S/C19H16N2OS/c1-3-12-21-16-11-10-14(4-2)13-17(16)23-19(21)20-18(22)15-8-6-5-7-9-15/h1,5-11,13H,4,12H2,2H3/b20-19-
InChIKeyQOAGQDBBVGKSOO-VXPUYCOJSA-N
MW320.42 g/mol
LogP3.64
Rot. Bonds3

About N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40996450) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound NameN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40996450
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC NameN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2)sc2cc(CC)ccc21
InChIInChI=1S/C19H16N2OS/c1-3-12-21-16-11-10-14(4-2)13-17(16)23-19(21)20-18(22)15-8-6-5-7-9-15/h1,5-11,13H,4,12H2,2H3/b20-19-
InChIKeyQOAGQDBBVGKSOO-VXPUYCOJSA-N
XLogP3.64
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997071
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508445
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 40997025
5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945517
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
4-benzyl-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984132
(NZ)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937099
4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980052
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997108
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3633646

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40996450) is N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccccc2)sc2cc(CC)ccc21.
What is the InChIKey of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is QOAGQDBBVGKSOO-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H16N2OS/c1-3-12-21-16-11-10-14(4-2)13-17(16)23-19(21)20-18(22)15-8-6-5-7-9-15/h1,5-11,13H,4,12H2,2H3/b20-19-.
What are the key properties of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 320.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40996450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).