1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol

C21H17F2NO3S2 — CID 87068091

IUPAC1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol
SMILESCc1ccccc1C1=C(O)c2sc(-c3ccccc3)cc2N(CC(F)F)S1(=O)=O
InChIInChI=1S/C21H17F2NO3S2/c1-13-7-5-6-10-15(13)21-19(25)20-16(24(12-18(22)23)29(21,26)27)11-17(28-20)14-8-3-2-4-9-14/h2-11,18,25H,12H2,1H3
InChIKeyKNNVNTQUHAJDRN-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.52
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol

1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol (PubChem CID 87068091) has the molecular formula C21H17F2NO3S2 and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol
PubChem CID87068091
Molecular FormulaC21H17F2NO3S2
Molecular Weight433.50 g/mol
Exact Mass433.06
IUPAC Name1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol
SMILESCc1ccccc1C1=C(O)c2sc(-c3ccccc3)cc2N(CC(F)F)S1(=O)=O
InChIInChI=1S/C21H17F2NO3S2/c1-13-7-5-6-10-15(13)21-19(25)20-16(24(12-18(22)23)29(21,26)27)11-17(28-20)14-8-3-2-4-9-14/h2-11,18,25H,12H2,1H3
InChIKeyKNNVNTQUHAJDRN-UHFFFAOYSA-N
XLogP5.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol (CID 87068091) is 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol is Cc1ccccc1C1=C(O)c2sc(-c3ccccc3)cc2N(CC(F)F)S1(=O)=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol?
The InChIKey is KNNVNTQUHAJDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3S2/c1-13-7-5-6-10-15(13)21-19(25)20-16(24(12-18(22)23)29(21,26)27)11-17(28-20)14-8-3-2-4-9-14/h2-11,18,25H,12H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol?
1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol has a molecular weight of 433.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol is sourced from PubChem (CID 87068091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).