N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

C14H10BrN3O3S2 — CID 42388032

IUPACN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cccc(Br)c21
InChIInChI=1S/C14H10BrN3O3S2/c1-2-17-12-8(15)4-3-5-9(12)23-14(17)16-13(19)10-6-7-11(22-10)18(20)21/h3-7H,2H2,1H3/b16-14-
InChIKeyMUCBEWQLGGYYDG-PEZBUJJGSA-N
MW412.29 g/mol
LogP4.20
Rot. Bonds3

About N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (PubChem CID 42388032) has the molecular formula C14H10BrN3O3S2 and a molecular weight of 412.29 g/mol. Its IUPAC name is N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
PubChem CID42388032
Molecular FormulaC14H10BrN3O3S2
Molecular Weight412.29 g/mol
Exact Mass410.93
IUPAC NameN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cccc(Br)c21
InChIInChI=1S/C14H10BrN3O3S2/c1-2-17-12-8(15)4-3-5-9(12)23-14(17)16-13(19)10-6-7-11(22-10)18(20)21/h3-7H,2H2,1H3/b16-14-
InChIKeyMUCBEWQLGGYYDG-PEZBUJJGSA-N
XLogP4.20
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.20
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-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 5090047
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 3568892
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 5103344
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154096
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953973
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 41235527
methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204712
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043813

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (CID 42388032) is N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cccc(Br)c21.
What is the InChIKey of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The InChIKey is MUCBEWQLGGYYDG-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H10BrN3O3S2/c1-2-17-12-8(15)4-3-5-9(12)23-14(17)16-13(19)10-6-7-11(22-10)18(20)21/h3-7H,2H2,1H3/b16-14-.
What are the key properties of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide has a molecular weight of 412.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 42388032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).