3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide

C20H19FN2O3S3 — CID 41126102

IUPAC3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide
SMILESCSCCn1/c(=N/C(=O)CCSc2ccc(F)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H19FN2O3S3/c1-27-9-7-23-15-10-16-17(26-12-25-16)11-18(15)29-20(23)22-19(24)6-8-28-14-4-2-13(21)3-5-14/h2-5,10-11H,6-9,12H2,1H3/b22-20-
InChIKeyMCTAOUPPSOFXIK-XDOYNYLZSA-N
MW450.58 g/mol
LogP4.54
Rot. Bonds7

About 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide

3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide (PubChem CID 41126102) has the molecular formula C20H19FN2O3S3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide
PubChem CID41126102
Molecular FormulaC20H19FN2O3S3
Molecular Weight450.58 g/mol
Exact Mass450.05
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide
SMILESCSCCn1/c(=N/C(=O)CCSc2ccc(F)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H19FN2O3S3/c1-27-9-7-23-15-10-16-17(26-12-25-16)11-18(15)29-20(23)22-19(24)6-8-28-14-4-2-13(21)3-5-14/h2-5,10-11H,6-9,12H2,1H3/b22-20-
InChIKeyMCTAOUPPSOFXIK-XDOYNYLZSA-N
XLogP4.54
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide (CID 41126102) is 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide is CSCCn1/c(=N/C(=O)CCSc2ccc(F)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide?
The InChIKey is MCTAOUPPSOFXIK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O3S3/c1-27-9-7-23-15-10-16-17(26-12-25-16)11-18(15)29-20(23)22-19(24)6-8-28-14-4-2-13(21)3-5-14/h2-5,10-11H,6-9,12H2,1H3/b22-20-.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide?
3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide has a molecular weight of 450.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]propanamide is sourced from PubChem (CID 41126102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).