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

C14H17N3O3S — CID 7540750

IUPACN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1CCC
InChIInChI=1S/C14H17N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-7-6-10(17(19)20)9-12(11)21-14/h6-7,9H,3-5,8H2,1-2H3/b15-14-
InChIKeyLLRXRPHKTYPSGV-PFONDFGASA-N
MW307.38 g/mol
LogP3.25
Rot. Bonds5

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

N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 7540750) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID7540750
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1CCC
InChIInChI=1S/C14H17N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-7-6-10(17(19)20)9-12(11)21-14/h6-7,9H,3-5,8H2,1-2H3/b15-14-
InChIKeyLLRXRPHKTYPSGV-PFONDFGASA-N
XLogP3.25
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.25
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'}

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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)acetamide
CID 7540732
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43985003
2,4-dimethyl-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985060
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
CID 43983991
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984994
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43985054
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide (CID 7540750) is N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide is CCCC(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1CCC.
What is the InChIKey of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is LLRXRPHKTYPSGV-PFONDFGASA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-5-13(18)15-14-16(8-4-2)11-7-6-10(17(19)20)9-12(11)21-14/h6-7,9H,3-5,8H2,1-2H3/b15-14-.
What are the key properties of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide?
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 307.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 7540750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).