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

C15H10BrN3O3S — CID 16850632

IUPAC2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N/C(=O)c2ccccc2Br)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H10BrN3O3S/c1-18-12-8-9(19(21)22)6-7-13(12)23-15(18)17-14(20)10-4-2-3-5-11(10)16/h2-8H,1H3/b17-15-
InChIKeyNXRNGWZSQZJLMF-ICFOKQHNSA-N
MW392.23 g/mol
LogP3.65
Rot. Bonds2

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

2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16850632) has the molecular formula C15H10BrN3O3S and a molecular weight of 392.23 g/mol. Its IUPAC name is 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16850632
Molecular FormulaC15H10BrN3O3S
Molecular Weight392.23 g/mol
Exact Mass390.96
IUPAC Name2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N/C(=O)c2ccccc2Br)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H10BrN3O3S/c1-18-12-8-9(19(21)22)6-7-13(12)23-15(18)17-14(20)10-4-2-3-5-11(10)16/h2-8H,1H3/b17-15-
InChIKeyNXRNGWZSQZJLMF-ICFOKQHNSA-N
XLogP3.65
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.65
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

2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850695
2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851736
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 16850698
4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850647
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 16850685
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 41004794
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 16850632) is 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is Cn1/c(=N/C(=O)c2ccccc2Br)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is NXRNGWZSQZJLMF-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H10BrN3O3S/c1-18-12-8-9(19(21)22)6-7-13(12)23-15(18)17-14(20)10-4-2-3-5-11(10)16/h2-8H,1H3/b17-15-.
What are the key properties of 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 392.23 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16850632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).