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

C16H15N3O4S2 — CID 3568892

IUPACN-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc([N+](=O)[O-])s3)n(CC)c12
InChIInChI=1S/C16H15N3O4S2/c1-3-18-14-10(23-4-2)6-5-7-11(14)25-16(18)17-15(20)12-8-9-13(24-12)19(21)22/h5-9H,3-4H2,1-2H3/b17-16-
InChIKeyFWYDLZLWKJFXNO-MSUUIHNZSA-N
MW377.45 g/mol
LogP3.83
Rot. Bonds5

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

N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (PubChem CID 3568892) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
PubChem CID3568892
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC NameN-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc([N+](=O)[O-])s3)n(CC)c12
InChIInChI=1S/C16H15N3O4S2/c1-3-18-14-10(23-4-2)6-5-7-11(14)25-16(18)17-15(20)12-8-9-13(24-12)19(21)22/h5-9H,3-4H2,1-2H3/b17-16-
InChIKeyFWYDLZLWKJFXNO-MSUUIHNZSA-N
XLogP3.83
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 42388032
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4102084
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 4051224
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 5077933
2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4055620
5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 40886494
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 4128205
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 4549679
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204423
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 4195493

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (CID 3568892) is N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is CCOc1cccc2s/c(=N\C(=O)c3ccc([N+](=O)[O-])s3)n(CC)c12.
What is the InChIKey of N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The InChIKey is FWYDLZLWKJFXNO-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-3-18-14-10(23-4-2)6-5-7-11(14)25-16(18)17-15(20)12-8-9-13(24-12)19(21)22/h5-9H,3-4H2,1-2H3/b17-16-.
What are the key properties of N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 3568892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).