methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate

C21H20ClN3O6S — CID 59485635

IUPACmethyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(CN2C[C@H](c3cccc(OC)c3)N(c3ccc(Cl)cc3)S2(=O)=O)no1
InChIInChI=1S/C21H20ClN3O6S/c1-29-18-5-3-4-14(10-18)19-13-24(12-16-11-20(31-23-16)21(26)30-2)32(27,28)25(19)17-8-6-15(22)7-9-17/h3-11,19H,12-13H2,1-2H3/t19-/m1/s1
InChIKeyRTWKPZKDMAWZAC-LJQANCHMSA-N
MW477.93 g/mol
LogP3.43
Rot. Bonds6

About methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate

methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate (PubChem CID 59485635) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate
PubChem CID59485635
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC Namemethyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(CN2C[C@H](c3cccc(OC)c3)N(c3ccc(Cl)cc3)S2(=O)=O)no1
InChIInChI=1S/C21H20ClN3O6S/c1-29-18-5-3-4-14(10-18)19-13-24(12-16-11-20(31-23-16)21(26)30-2)32(27,28)25(19)17-8-6-15(22)7-9-17/h3-11,19H,12-13H2,1-2H3/t19-/m1/s1
InChIKeyRTWKPZKDMAWZAC-LJQANCHMSA-N
XLogP3.43
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 59485684
(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid
CID 141210116
2-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 68704435
(3S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 59486037
3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide
CID 59485804
2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile
CID 89033399
methyl 4-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 95720331
methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 56906374
2-[(4-chlorophenyl)methyl]-6-[(3-methoxyphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 53003763
(3S,5S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481131
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
(3S,5S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737404

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate (CID 59485635) is methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate is COC(=O)c1cc(CN2C[C@H](c3cccc(OC)c3)N(c3ccc(Cl)cc3)S2(=O)=O)no1.
What is the InChIKey of methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate?
The InChIKey is RTWKPZKDMAWZAC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c1-29-18-5-3-4-14(10-18)19-13-24(12-16-11-20(31-23-16)21(26)30-2)32(27,28)25(19)17-8-6-15(22)7-9-17/h3-11,19H,12-13H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate?
methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate has a molecular weight of 477.93 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 59485635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).