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

C14H13N3O3S — CID 4584036

IUPACN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCC)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H13N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-7-6-10(17(19)20)9-12(11)21-14/h2,6-7,9H,3,5,8H2,1H3/b15-14-
InChIKeyLTCKAAMEAGFBED-PFONDFGASA-N
MW303.34 g/mol
LogP2.47
Rot. Bonds4

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

N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 4584036) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID4584036
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCC)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H13N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-7-6-10(17(19)20)9-12(11)21-14/h2,6-7,9H,3,5,8H2,1H3/b15-14-
InChIKeyLTCKAAMEAGFBED-PFONDFGASA-N
XLogP2.47
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.47
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-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
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)-4-phenylbutanamide
CID 43945162
3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945142
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
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-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
2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide
CID 43945756

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (CID 4584036) is N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is C#CCn1/c(=N/C(=O)CCC)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is LTCKAAMEAGFBED-PFONDFGASA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-7-6-10(17(19)20)9-12(11)21-14/h2,6-7,9H,3,5,8H2,1H3/b15-14-.
What are the key properties of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 303.34 g/mol, XLogP of 2.47, 4 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)butanamide is sourced from PubChem (CID 4584036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).