N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide

C22H26N2O6S2 — CID 42524492

IUPACN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H26N2O6S2/c1-5-30-13-12-24-19-17(28-3)10-11-18(29-4)20(19)31-22(24)23-21(25)15-8-7-9-16(14-15)32(26,27)6-2/h7-11,14H,5-6,12-13H2,1-4H3/b23-22-
InChIKeyCISRAJHNRFNNNJ-FCQUAONHSA-N
MW478.59 g/mol
LogP3.29
Rot. Bonds9

About N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide

N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide (PubChem CID 42524492) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide
PubChem CID42524492
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC NameN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H26N2O6S2/c1-5-30-13-12-24-19-17(28-3)10-11-18(29-4)20(19)31-22(24)23-21(25)15-8-7-9-16(14-15)32(26,27)6-2/h7-11,14H,5-6,12-13H2,1-4H3/b23-22-
InChIKeyCISRAJHNRFNNNJ-FCQUAONHSA-N
XLogP3.29
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005068
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005071
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide
CID 41127031
3-ethylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41005082
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41202754
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 41203229
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
3-butoxy-N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 41203011
(NZ)-N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937204
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide (CID 42524492) is N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide?
The InChIKey is CISRAJHNRFNNNJ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-5-30-13-12-24-19-17(28-3)10-11-18(29-4)20(19)31-22(24)23-21(25)15-8-7-9-16(14-15)32(26,27)6-2/h7-11,14H,5-6,12-13H2,1-4H3/b23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide?
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide has a molecular weight of 478.59 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide is sourced from PubChem (CID 42524492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).