3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate

C36H33ClF2N2O8S4 — CID 161389798

IUPAC3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate
SMILESCOC(=S)Cl.COC(=S)OC1=C(c2nc(-c3ccc(F)cc3)sc2C)C(=O)OC1(C)C.Cc1sc(-c2ccc(F)cc2)nc1C1=C(O)C(C)(C)OC1=O
InChIInChI=1S/C18H16FNO4S2.C16H14FNO3S.C2H3ClOS/c1-9-13(20-15(26-9)10-5-7-11(19)8-6-10)12-14(23-17(25)22-4)18(2,3)24-16(12)21;1-8-12(11-13(19)16(2,3)21-15(11)20)18-14(22-8)9-4-6-10(17)7-5-9;1-4-2(3)5/h5-8H,1-4H3;4-7,19H,1-3H3;1H3
InChIKeyVSVJHNFKEBUEPX-UHFFFAOYSA-N
MW823.38 g/mol
LogP9.27
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate

3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate (PubChem CID 161389798) has the molecular formula C36H33ClF2N2O8S4 and a molecular weight of 823.38 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate
PubChem CID161389798
Molecular FormulaC36H33ClF2N2O8S4
Molecular Weight823.38 g/mol
Exact Mass822.08
IUPAC Name3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate
SMILESCOC(=S)Cl.COC(=S)OC1=C(c2nc(-c3ccc(F)cc3)sc2C)C(=O)OC1(C)C.Cc1sc(-c2ccc(F)cc2)nc1C1=C(O)C(C)(C)OC1=O
InChIInChI=1S/C18H16FNO4S2.C16H14FNO3S.C2H3ClOS/c1-9-13(20-15(26-9)10-5-7-11(19)8-6-10)12-14(23-17(25)22-4)18(2,3)24-16(12)21;1-8-12(11-13(19)16(2,3)21-15(11)20)18-14(22-8)9-4-6-10(17)7-5-9;1-4-2(3)5/h5-8H,1-4H3;4-7,19H,1-3H3;1H3
InChIKeyVSVJHNFKEBUEPX-UHFFFAOYSA-N
XLogP9.27
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.38
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate?
The IUPAC name of 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate (CID 161389798) is 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate?
The canonical SMILES for 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate is COC(=S)Cl.COC(=S)OC1=C(c2nc(-c3ccc(F)cc3)sc2C)C(=O)OC1(C)C.Cc1sc(-c2ccc(F)cc2)nc1C1=C(O)C(C)(C)OC1=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate?
The InChIKey is VSVJHNFKEBUEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S2.C16H14FNO3S.C2H3ClOS/c1-9-13(20-15(26-9)10-5-7-11(19)8-6-10)12-14(23-17(25)22-4)18(2,3)24-16(12)21;1-8-12(11-13(19)16(2,3)21-15(11)20)18-14(22-8)9-4-6-10(17)7-5-9;1-4-2(3)5/h5-8H,1-4H3;4-7,19H,1-3H3;1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate?
3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate has a molecular weight of 823.38 g/mol, XLogP of 9.27, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5-dimethylfuran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5-dimethylfuran-2-one;O-methyl chloromethanethioate is sourced from PubChem (CID 161389798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).