3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide

C19H21N3O3S — CID 43945142

IUPAC3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCC2CCCCC2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H21N3O3S/c1-2-12-21-16-10-9-15(22(24)25)13-17(16)26-19(21)20-18(23)11-8-14-6-4-3-5-7-14/h1,9-10,13-14H,3-8,11-12H2/b20-19-
InChIKeyHRSJNLOPZYMTIM-VXPUYCOJSA-N
MW371.46 g/mol
LogP4.03
Rot. Bonds5

About 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide

3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 43945142) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID43945142
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCC2CCCCC2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H21N3O3S/c1-2-12-21-16-10-9-15(22(24)25)13-17(16)26-19(21)20-18(23)11-8-14-6-4-3-5-7-14/h1,9-10,13-14H,3-8,11-12H2/b20-19-
InChIKeyHRSJNLOPZYMTIM-VXPUYCOJSA-N
XLogP4.03
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945141
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43940483
3-cyclopentyl-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945237
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162
4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406583
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 43937982
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (CID 43945142) is 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is C#CCn1/c(=N/C(=O)CCC2CCCCC2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is HRSJNLOPZYMTIM-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-12-21-16-10-9-15(22(24)25)13-17(16)26-19(21)20-18(23)11-8-14-6-4-3-5-7-14/h1,9-10,13-14H,3-8,11-12H2/b20-19-.
What are the key properties of 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 371.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 43945142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).