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

C18H19N3O3S — CID 43945141

IUPAC3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCC2CCCC2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H19N3O3S/c1-2-11-20-15-9-8-14(21(23)24)12-16(15)25-18(20)19-17(22)10-7-13-5-3-4-6-13/h1,8-9,12-13H,3-7,10-11H2/b19-18-
InChIKeyZQWSBYADNPEFEM-HNENSFHCSA-N
MW357.44 g/mol
LogP3.64
Rot. Bonds5

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

3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 43945141) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID43945141
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCC2CCCC2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H19N3O3S/c1-2-11-20-15-9-8-14(21(23)24)12-16(15)25-18(20)19-17(22)10-7-13-5-3-4-6-13/h1,8-9,12-13H,3-7,10-11H2/b19-18-
InChIKeyZQWSBYADNPEFEM-HNENSFHCSA-N
XLogP3.64
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.64
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-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945142
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
3-cyclopentyl-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945237
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43940483
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-(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
2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 43937982

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (CID 43945141) is 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is C#CCn1/c(=N/C(=O)CCC2CCCC2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is ZQWSBYADNPEFEM-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-2-11-20-15-9-8-14(21(23)24)12-16(15)25-18(20)19-17(22)10-7-13-5-3-4-6-13/h1,8-9,12-13H,3-7,10-11H2/b19-18-.
What are the key properties of 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 357.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 43945141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).