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

C16H14Cl2N2O2S2 — CID 4055620

IUPAC2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3cc(Cl)sc3Cl)n(CC)c12
InChIInChI=1S/C16H14Cl2N2O2S2/c1-3-20-13-10(22-4-2)6-5-7-11(13)23-16(20)19-15(21)9-8-12(17)24-14(9)18/h5-8H,3-4H2,1-2H3/b19-16-
InChIKeyOUOZHSQUIHFLFB-MNDPQUGUSA-N
MW401.34 g/mol
LogP5.23
Rot. Bonds4

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

2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (PubChem CID 4055620) has the molecular formula C16H14Cl2N2O2S2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
PubChem CID4055620
Molecular FormulaC16H14Cl2N2O2S2
Molecular Weight401.34 g/mol
Exact Mass399.99
IUPAC Name2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3cc(Cl)sc3Cl)n(CC)c12
InChIInChI=1S/C16H14Cl2N2O2S2/c1-3-20-13-10(22-4-2)6-5-7-11(13)23-16(20)19-15(21)9-8-12(17)24-14(9)18/h5-8H,3-4H2,1-2H3/b19-16-
InChIKeyOUOZHSQUIHFLFB-MNDPQUGUSA-N
XLogP5.23
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2,2-dimethylpropanamide
CID 4051224
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 5077933
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4102084
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204898
methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 4549679
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 3568892
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 4195493
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4080829
2,5-dichloro-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4569573

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (CID 4055620) is 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is CCOc1cccc2s/c(=N\C(=O)c3cc(Cl)sc3Cl)n(CC)c12.
What is the InChIKey of 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The InChIKey is OUOZHSQUIHFLFB-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S2/c1-3-20-13-10(22-4-2)6-5-7-11(13)23-16(20)19-15(21)9-8-12(17)24-14(9)18/h5-8H,3-4H2,1-2H3/b19-16-.
What are the key properties of 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide has a molecular weight of 401.34 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is sourced from PubChem (CID 4055620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).