4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C17H12BrN3O3S — CID 4104058

IUPAC4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H12BrN3O3S/c1-2-9-20-14-8-7-13(21(23)24)10-15(14)25-17(20)19-16(22)11-3-5-12(18)6-4-11/h2-8,10H,1,9H2/b19-17-
InChIKeyJVOLKBFXMKMJCY-ZPHPHTNESA-N
MW418.27 g/mol
LogP4.30
Rot. Bonds4

About 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4104058) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4104058
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC Name4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H12BrN3O3S/c1-2-9-20-14-8-7-13(21(23)24)10-15(14)25-17(20)19-16(22)11-3-5-12(18)6-4-11/h2-8,10H,1,9H2/b19-17-
InChIKeyJVOLKBFXMKMJCY-ZPHPHTNESA-N
XLogP4.30
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.30
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

4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 4162516
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
3,4-diethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943079
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide
CID 43943494
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
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
3-fluoro-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851733
methyl 2-[2-(4-bromobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851382

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4104058) is 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is JVOLKBFXMKMJCY-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c1-2-9-20-14-8-7-13(21(23)24)10-15(14)25-17(20)19-16(22)11-3-5-12(18)6-4-11/h2-8,10H,1,9H2/b19-17-.
What are the key properties of 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 418.27 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4104058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).