4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C18H16N2O5S2 — CID 7553245

IUPAC4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCO4)cc1
InChIInChI=1S/C18H16N2O5S2/c1-3-27(22,23)12-6-4-11(5-7-12)17(21)19-18-20(2)13-8-14-15(25-10-24-14)9-16(13)26-18/h4-9H,3,10H2,1-2H3/b19-18-
InChIKeyMEKQWGVEISBWNP-HNENSFHCSA-N
MW404.47 g/mol
LogP2.50
Rot. Bonds3

About 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 7553245) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID7553245
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC Name4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCO4)cc1
InChIInChI=1S/C18H16N2O5S2/c1-3-27(22,23)12-6-4-11(5-7-12)17(21)19-18-20(2)13-8-14-15(25-10-24-14)9-16(13)26-18/h4-9H,3,10H2,1-2H3/b19-18-
InChIKeyMEKQWGVEISBWNP-HNENSFHCSA-N
XLogP2.50
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 42523042
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43946963
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41235613
N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-yloxybenzamide
CID 7154189
methyl 2-(4-ethylsulfonylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41005226
4-acetyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 7153977
4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388053
4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41135576
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044208
4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388147
4-[cyclohexyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978816
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 7553245) is 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is CCS(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCO4)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is MEKQWGVEISBWNP-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c1-3-27(22,23)12-6-4-11(5-7-12)17(21)19-18-20(2)13-8-14-15(25-10-24-14)9-16(13)26-18/h4-9H,3,10H2,1-2H3/b19-18-.
What are the key properties of 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 404.47 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 7553245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).