N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide

C20H20N2O6S2 — CID 25408130

IUPACN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H20N2O6S2/c1-3-22-15-10-16-17(28-12-27-16)11-18(15)29-20(22)21-19(23)8-9-30(24,25)14-6-4-13(26-2)5-7-14/h4-7,10-11H,3,8-9,12H2,1-2H3/b21-20-
InChIKeyUEKKXZMKWLZWDK-MRCUWXFGSA-N
MW448.52 g/mol
LogP2.75
Rot. Bonds6

About N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide

N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 25408130) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID25408130
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC NameN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H20N2O6S2/c1-3-22-15-10-16-17(28-12-27-16)11-18(15)29-20(22)21-19(23)8-9-30(24,25)14-6-4-13(26-2)5-7-14/h4-7,10-11H,3,8-9,12H2,1-2H3/b21-20-
InChIKeyUEKKXZMKWLZWDK-MRCUWXFGSA-N
XLogP2.75
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[6-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41087432
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(4-methoxyphenoxy)acetamide
CID 43978543
methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135783
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 42523408
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924658
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41007457
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,5-dimethoxybenzamide
CID 16849024
4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 42558277
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 16850954

Frequently Asked Questions

What is the IUPAC name of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide (CID 25408130) is N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide is CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is UEKKXZMKWLZWDK-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-3-22-15-10-16-17(28-12-27-16)11-18(15)29-20(22)21-19(23)8-9-30(24,25)14-6-4-13(26-2)5-7-14/h4-7,10-11H,3,8-9,12H2,1-2H3/b21-20-.
What are the key properties of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 448.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 25408130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).