N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

C13H8BrN3O4S — CID 7154009

IUPACN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(Br)c21
InChIInChI=1S/C13H8BrN3O4S/c1-16-11-7(14)3-2-4-9(11)22-13(16)15-12(18)8-5-6-10(21-8)17(19)20/h2-6H,1H3/b15-13-
InChIKeyYTDYCOPQJFYFFU-SQFISAMPSA-N
MW382.20 g/mol
LogP3.24
Rot. Bonds2

About N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (PubChem CID 7154009) has the molecular formula C13H8BrN3O4S and a molecular weight of 382.20 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
PubChem CID7154009
Molecular FormulaC13H8BrN3O4S
Molecular Weight382.20 g/mol
Exact Mass380.94
IUPAC NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(Br)c21
InChIInChI=1S/C13H8BrN3O4S/c1-16-11-7(14)3-2-4-9(11)22-13(16)15-12(18)8-5-6-10(21-8)17(19)20/h2-6H,1H3/b15-13-
InChIKeyYTDYCOPQJFYFFU-SQFISAMPSA-N
XLogP3.24
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 4102055
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 5083433
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 7153270
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-chlorobenzamide
CID 42387958
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203978
(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 42388131
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 24687249
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 42388106
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525114
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126959

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (CID 7154009) is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(Br)c21.
What is the InChIKey of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The InChIKey is YTDYCOPQJFYFFU-SQFISAMPSA-N. The full InChI is InChI=1S/C13H8BrN3O4S/c1-16-11-7(14)3-2-4-9(11)22-13(16)15-12(18)8-5-6-10(21-8)17(19)20/h2-6H,1H3/b15-13-.
What are the key properties of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide has a molecular weight of 382.20 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 7154009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).