2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide

C16H14Cl2N2O2S2 — CID 4103243

IUPAC2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2ccccc21
InChIInChI=1S/C16H14Cl2N2O2S2/c1-2-22-8-7-20-11-5-3-4-6-12(11)23-16(20)19-15(21)10-9-13(17)24-14(10)18/h3-6,9H,2,7-8H2,1H3/b19-16-
InChIKeyWAQICIHKBIWKPK-MNDPQUGUSA-N
MW401.34 g/mol
LogP4.85
Rot. Bonds5

About 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide

2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (PubChem CID 4103243) has the molecular formula C16H14Cl2N2O2S2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
PubChem CID4103243
Molecular FormulaC16H14Cl2N2O2S2
Molecular Weight401.34 g/mol
Exact Mass399.99
IUPAC Name2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2ccccc21
InChIInChI=1S/C16H14Cl2N2O2S2/c1-2-22-8-7-20-11-5-3-4-6-12(11)23-16(20)19-15(21)10-9-13(17)24-14(10)18/h3-6,9H,2,7-8H2,1H3/b19-16-
InChIKeyWAQICIHKBIWKPK-MNDPQUGUSA-N
XLogP4.85
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4577895
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 5100755
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3437777
5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43938175
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937225
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 7523844
2,5-dichloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 40951395
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4055620
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (CID 4103243) is 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is CCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2ccccc21.
What is the InChIKey of 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The InChIKey is WAQICIHKBIWKPK-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S2/c1-2-22-8-7-20-11-5-3-4-6-12(11)23-16(20)19-15(21)10-9-13(17)24-14(10)18/h3-6,9H,2,7-8H2,1H3/b19-16-.
What are the key properties of 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide has a molecular weight of 401.34 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is sourced from PubChem (CID 4103243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).