N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide

C19H21N3O2S — CID 4192035

IUPACN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H21N3O2S/c1-3-11-22-16-10-9-15(20-13(2)23)12-17(16)25-19(22)21-18(24)14-7-5-4-6-8-14/h1,9-10,12,14H,4-8,11H2,2H3,(H,20,23)/b21-19-
InChIKeyWOPPOLFYDCYUSU-VZCXRCSSSA-N
MW355.46 g/mol
LogP3.30
Rot. Bonds3

About N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide (PubChem CID 4192035) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
PubChem CID4192035
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H21N3O2S/c1-3-11-22-16-10-9-15(20-13(2)23)12-17(16)25-19(22)21-18(24)14-7-5-4-6-8-14/h1,9-10,12,14H,4-8,11H2,2H3,(H,20,23)/b21-19-
InChIKeyWOPPOLFYDCYUSU-VZCXRCSSSA-N
XLogP3.30
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.30
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

N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4626305
ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945698
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide
CID 41188454
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 43946166
methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 3574833
2-cyclohexyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945427
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide
CID 4615242
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 3373919
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-butoxybenzamide
CID 3535416
2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983462
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]cyclopentanecarboxamide
CID 43937645
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopentanecarboxamide
CID 43945329

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide (CID 4192035) is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide is C#CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The InChIKey is WOPPOLFYDCYUSU-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-11-22-16-10-9-15(20-13(2)23)12-17(16)25-19(22)21-18(24)14-7-5-4-6-8-14/h1,9-10,12,14H,4-8,11H2,2H3,(H,20,23)/b21-19-.
What are the key properties of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide is sourced from PubChem (CID 4192035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).