N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

C14H15N3O3S — CID 16851798

IUPACN-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCC)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-9-10(17(19)20)6-7-12(11)21-14/h4,6-7,9H,2-3,5,8H2,1H3/b15-14-
InChIKeyXFFRZEOGMAGOSD-PFONDFGASA-N
MW305.36 g/mol
LogP3.02
Rot. Bonds5

About N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 16851798) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID16851798
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCC)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-9-10(17(19)20)6-7-12(11)21-14/h4,6-7,9H,2-3,5,8H2,1H3/b15-14-
InChIKeyXFFRZEOGMAGOSD-PFONDFGASA-N
XLogP3.02
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16851826
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
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 16851438
2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851736
3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851755
3-fluoro-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851733
(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 16851754
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (CID 16851798) is N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCC)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is XFFRZEOGMAGOSD-PFONDFGASA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-9-10(17(19)20)6-7-12(11)21-14/h4,6-7,9H,2-3,5,8H2,1H3/b15-14-.
What are the key properties of N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 305.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 16851798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).