ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate

C19H17F2NO2S2 — CID 139983416

IUPACethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2ccccc2N(Cc2ccc(F)cc2F)C1=S
InChIInChI=1S/C19H17F2NO2S2/c1-2-24-18(23)10-17-19(25)22(15-5-3-4-6-16(15)26-17)11-12-7-8-13(20)9-14(12)21/h3-9,17H,2,10-11H2,1H3
InChIKeyPRVBRBAEVCUMJG-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.73
Rot. Bonds5

About ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate

ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate (PubChem CID 139983416) has the molecular formula C19H17F2NO2S2 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate
PubChem CID139983416
Molecular FormulaC19H17F2NO2S2
Molecular Weight393.48 g/mol
Exact Mass393.07
IUPAC Nameethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2ccccc2N(Cc2ccc(F)cc2F)C1=S
InChIInChI=1S/C19H17F2NO2S2/c1-2-24-18(23)10-17-19(25)22(15-5-3-4-6-16(15)26-17)11-12-7-8-13(20)9-14(12)21/h3-9,17H,2,10-11H2,1H3
InChIKeyPRVBRBAEVCUMJG-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate (CID 139983416) is ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate is CCOC(=O)CC1Sc2ccccc2N(Cc2ccc(F)cc2F)C1=S.
What is the InChIKey of ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate?
The InChIKey is PRVBRBAEVCUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2S2/c1-2-24-18(23)10-17-19(25)22(15-5-3-4-6-16(15)26-17)11-12-7-8-13(20)9-14(12)21/h3-9,17H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate?
ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate has a molecular weight of 393.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,4-difluorophenyl)methyl]-3-sulfanylidene-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 139983416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).