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

C17H12BrN3O3S — CID 16851736

IUPAC2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2Br)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H12BrN3O3S/c1-2-9-20-14-10-11(21(23)24)7-8-15(14)25-17(20)19-16(22)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2/b19-17-
InChIKeyYUOOYSIBRGYKER-ZPHPHTNESA-N
MW418.27 g/mol
LogP4.30
Rot. Bonds4

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

2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16851736) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16851736
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC Name2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2Br)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H12BrN3O3S/c1-2-9-20-14-10-11(21(23)24)7-8-15(14)25-17(20)19-16(22)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2/b19-17-
InChIKeyYUOOYSIBRGYKER-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

2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632
3-fluoro-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851733
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 16851867
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3689396
3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851755
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 16851754
2,3-dimethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508397
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16851826

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16851736) is 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccccc2Br)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is YUOOYSIBRGYKER-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c1-2-9-20-14-10-11(21(23)24)7-8-15(14)25-17(20)19-16(22)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2/b19-17-.
What are the key properties of 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
2-bromo-N-(5-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 2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16851736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).