3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate

C42H45ClF2N2O8S4 — CID 160622704

IUPAC3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate
SMILESCOC(=S)Cl.COC(=S)OC1=C(c2nc(-c3ccc(F)cc3)sc2C)C(=O)OC(C)(C)C1(C)C.Cc1sc(-c2ccc(F)cc2)nc1C1=C(O)C(C)(C)C(C)(C)OC1=O
InChIInChI=1S/C21H22FNO4S2.C19H20FNO3S.C2H3ClOS/c1-11-15(23-17(29-11)12-7-9-13(22)10-8-12)14-16(26-19(28)25-6)20(2,3)21(4,5)27-18(14)24;1-10-14(21-16(25-10)11-6-8-12(20)9-7-11)13-15(22)18(2,3)19(4,5)24-17(13)23;1-4-2(3)5/h7-10H,1-6H3;6-9,22H,1-5H3;1H3
InChIKeyRGXDAWBBCYNALR-UHFFFAOYSA-N
MW907.54 g/mol
LogP11.32
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate

3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate (PubChem CID 160622704) has the molecular formula C42H45ClF2N2O8S4 and a molecular weight of 907.54 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate
PubChem CID160622704
Molecular FormulaC42H45ClF2N2O8S4
Molecular Weight907.54 g/mol
Exact Mass906.17
IUPAC Name3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate
SMILESCOC(=S)Cl.COC(=S)OC1=C(c2nc(-c3ccc(F)cc3)sc2C)C(=O)OC(C)(C)C1(C)C.Cc1sc(-c2ccc(F)cc2)nc1C1=C(O)C(C)(C)C(C)(C)OC1=O
InChIInChI=1S/C21H22FNO4S2.C19H20FNO3S.C2H3ClOS/c1-11-15(23-17(29-11)12-7-9-13(22)10-8-12)14-16(26-19(28)25-6)20(2,3)21(4,5)27-18(14)24;1-10-14(21-16(25-10)11-6-8-12(20)9-7-11)13-15(22)18(2,3)19(4,5)24-17(13)23;1-4-2(3)5/h7-10H,1-6H3;6-9,22H,1-5H3;1H3
InChIKeyRGXDAWBBCYNALR-UHFFFAOYSA-N
XLogP11.32
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.54
LogP ≤ 511.32
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-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate?
The IUPAC name of 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate (CID 160622704) is 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate?
The canonical SMILES for 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate is COC(=S)Cl.COC(=S)OC1=C(c2nc(-c3ccc(F)cc3)sc2C)C(=O)OC(C)(C)C1(C)C.Cc1sc(-c2ccc(F)cc2)nc1C1=C(O)C(C)(C)C(C)(C)OC1=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate?
The InChIKey is RGXDAWBBCYNALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S2.C19H20FNO3S.C2H3ClOS/c1-11-15(23-17(29-11)12-7-9-13(22)10-8-12)14-16(26-19(28)25-6)20(2,3)21(4,5)27-18(14)24;1-10-14(21-16(25-10)11-6-8-12(20)9-7-11)13-15(22)18(2,3)19(4,5)24-17(13)23;1-4-2(3)5/h7-10H,1-6H3;6-9,22H,1-5H3;1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate?
3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate has a molecular weight of 907.54 g/mol, XLogP of 11.32, 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-5,5,6,6-tetramethylpyran-2-one;3-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-methoxycarbothioyloxy-5,5,6,6-tetramethylpyran-2-one;O-methyl chloromethanethioate is sourced from PubChem (CID 160622704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).