3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

C19H14Cl2N2OS2 — CID 3563539

IUPAC3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(Cl)cc(C)c21
InChIInChI=1S/C19H14Cl2N2OS2/c1-3-23-16-10(2)8-11(20)9-14(16)26-19(23)22-18(24)17-15(21)12-6-4-5-7-13(12)25-17/h4-9H,3H2,1-2H3/b22-19-
InChIKeyUOGLKDOOQZCWRR-QOCHGBHMSA-N
MW421.37 g/mol
LogP6.29
Rot. Bonds2

About 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (PubChem CID 3563539) has the molecular formula C19H14Cl2N2OS2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
PubChem CID3563539
Molecular FormulaC19H14Cl2N2OS2
Molecular Weight421.37 g/mol
Exact Mass419.99
IUPAC Name3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(Cl)cc(C)c21
InChIInChI=1S/C19H14Cl2N2OS2/c1-3-23-16-10(2)8-11(20)9-14(16)26-19(23)22-18(24)17-15(21)12-6-4-5-7-13(12)25-17/h4-9H,3H2,1-2H3/b22-19-
InChIKeyUOGLKDOOQZCWRR-QOCHGBHMSA-N
XLogP6.29
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 40885354
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbenzamide
CID 40885342
3-chloro-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 3324264
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 40885271
3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 43979881
3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4199690
3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 43943998
3,5-dichloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5222427
3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 41092359
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 121037988
ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136199
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 40885347

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (CID 3563539) is 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(Cl)cc(C)c21.
What is the InChIKey of 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The InChIKey is UOGLKDOOQZCWRR-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H14Cl2N2OS2/c1-3-23-16-10(2)8-11(20)9-14(16)26-19(23)22-18(24)17-15(21)12-6-4-5-7-13(12)25-17/h4-9H,3H2,1-2H3/b22-19-.
What are the key properties of 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 421.37 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3563539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).