N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide

C22H26N2O4S2 — CID 42524476

IUPACN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(SCC)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H26N2O4S2/c1-5-28-11-10-24-17-13-18(26-3)19(27-4)14-20(17)30-22(24)23-21(25)15-8-7-9-16(12-15)29-6-2/h7-9,12-14H,5-6,10-11H2,1-4H3/b23-22-
InChIKeyFEGYCPONZQJWMZ-FCQUAONHSA-N
MW446.59 g/mol
LogP4.61
Rot. Bonds9

About N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide

N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide (PubChem CID 42524476) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
PubChem CID42524476
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC NameN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(SCC)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H26N2O4S2/c1-5-28-11-10-24-17-13-18(26-3)19(27-4)14-20(17)30-22(24)23-21(25)15-8-7-9-16(12-15)29-6-2/h7-9,12-14H,5-6,10-11H2,1-4H3/b23-22-
InChIKeyFEGYCPONZQJWMZ-FCQUAONHSA-N
XLogP4.61
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40952062
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524449
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40697688
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 30680540
2,4-dichloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 41092085
3-ethylsulfanyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004977
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide
CID 41127031
methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 42524439
3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 41092359
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide (CID 42524476) is N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide is CCOCCn1/c(=N/C(=O)c2cccc(SCC)c2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The InChIKey is FEGYCPONZQJWMZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-5-28-11-10-24-17-13-18(26-3)19(27-4)14-20(17)30-22(24)23-21(25)15-8-7-9-16(12-15)29-6-2/h7-9,12-14H,5-6,10-11H2,1-4H3/b23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide has a molecular weight of 446.59 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide is sourced from PubChem (CID 42524476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).