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

C17H10BrN3O3S — CID 3633068

IUPAC4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H10BrN3O3S/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/h1,3-8,10H,9H2/b19-17-
InChIKeyBNGHQCJRLRYIHM-ZPHPHTNESA-N
MW416.26 g/mol
LogP3.75
Rot. Bonds3

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

4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3633068) has the molecular formula C17H10BrN3O3S and a molecular weight of 416.26 g/mol. Its IUPAC name is 4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3633068
Molecular FormulaC17H10BrN3O3S
Molecular Weight416.26 g/mol
Exact Mass414.96
IUPAC Name4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H10BrN3O3S/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/h1,3-8,10H,9H2/b19-17-
InChIKeyBNGHQCJRLRYIHM-ZPHPHTNESA-N
XLogP3.75
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.75
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

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-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
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-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4149283
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzamide
CID 4195054
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 41180005
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3633068) is 4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-bromo-N-(6-nitro-3-prop-2-ynyl-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-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is BNGHQCJRLRYIHM-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H10BrN3O3S/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/h1,3-8,10H,9H2/b19-17-.
What are the key properties of 4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 416.26 g/mol, XLogP of 3.75, 3 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-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3633068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).