N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide

C20H17N3O3S — CID 43945162

IUPACN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
SMILESC#CCn1/c(=N/C(=O)CCCc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H17N3O3S/c1-2-13-22-17-12-11-16(23(25)26)14-18(17)27-20(22)21-19(24)10-6-9-15-7-4-3-5-8-15/h1,3-5,7-8,11-12,14H,6,9-10,13H2/b21-20-
InChIKeyKHKWGRKZMCLTJJ-MRCUWXFGSA-N
MW379.44 g/mol
LogP3.69
Rot. Bonds6

About N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide

N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide (PubChem CID 43945162) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
PubChem CID43945162
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
SMILESC#CCn1/c(=N/C(=O)CCCc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H17N3O3S/c1-2-13-22-17-12-11-16(23(25)26)14-18(17)27-20(22)21-19(24)10-6-9-15-7-4-3-5-8-15/h1,3-5,7-8,11-12,14H,6,9-10,13H2/b21-20-
InChIKeyKHKWGRKZMCLTJJ-MRCUWXFGSA-N
XLogP3.69
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.69
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

N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940503
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945258
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945141
4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406583
3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945142
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 40997025
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 3345851
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide?
The IUPAC name of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide (CID 43945162) is N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide.
What is the SMILES notation for N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide?
The canonical SMILES for N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide is C#CCn1/c(=N/C(=O)CCCc2ccccc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide?
The InChIKey is KHKWGRKZMCLTJJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-13-22-17-12-11-16(23(25)26)14-18(17)27-20(22)21-19(24)10-6-9-15-7-4-3-5-8-15/h1,3-5,7-8,11-12,14H,6,9-10,13H2/b21-20-.
What are the key properties of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide?
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide has a molecular weight of 379.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide is sourced from PubChem (CID 43945162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).