methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate

C18H18FNO3S — CID 175160498

IUPACmethyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(C)N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c1-18(10-4-3-5-14(18)17(22)23-2)20-15(21)11-24-16(20)12-6-8-13(19)9-7-12/h3-10,14,16H,11H2,1-2H3
InChIKeyGDTVGJGIELGHFI-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.07
Rot. Bonds3

About methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate

methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 175160498) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID175160498
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Namemethyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(C)N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c1-18(10-4-3-5-14(18)17(22)23-2)20-15(21)11-24-16(20)12-6-8-13(19)9-7-12/h3-10,14,16H,11H2,1-2H3
InChIKeyGDTVGJGIELGHFI-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate (CID 175160498) is methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(C)N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GDTVGJGIELGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-18(10-4-3-5-14(18)17(22)23-2)20-15(21)11-24-16(20)12-6-8-13(19)9-7-12/h3-10,14,16H,11H2,1-2H3.
What are the key properties of methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175160498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).