3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide

C21H19ClN2O2S2 — CID 43979881

IUPAC3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H19ClN2O2S2/c1-12-10-15-17(11-13(12)2)28-21(24(15)8-9-26-3)23-20(25)19-18(22)14-6-4-5-7-16(14)27-19/h4-7,10-11H,8-9H2,1-3H3/b23-21-
InChIKeyVBXPWEMWAGOGNS-LNVKXUELSA-N
MW430.98 g/mol
LogP5.58
Rot. Bonds4

About 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide (PubChem CID 43979881) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
PubChem CID43979881
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC Name3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H19ClN2O2S2/c1-12-10-15-17(11-13(12)2)28-21(24(15)8-9-26-3)23-20(25)19-18(22)14-6-4-5-7-16(14)27-19/h4-7,10-11H,8-9H2,1-3H3/b23-21-
InChIKeyVBXPWEMWAGOGNS-LNVKXUELSA-N
XLogP5.58
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 41092359
2-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048157
2-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40697673
2,5-dichloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048204
3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4199690
4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43979889
2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43980474
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
2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40697668
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide
CID 43980331
methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007021
methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006580

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide (CID 43979881) is 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide is COCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(C)c(C)cc21.
What is the InChIKey of 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide?
The InChIKey is VBXPWEMWAGOGNS-LNVKXUELSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-12-10-15-17(11-13(12)2)28-21(24(15)8-9-26-3)23-20(25)19-18(22)14-6-4-5-7-16(14)27-19/h4-7,10-11H,8-9H2,1-3H3/b23-21-.
What are the key properties of 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43979881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).