methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate

C16H14F3NO4S3 — CID 99985493

IUPACmethyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCS[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S3/c1-24-15(21)13-12(6-8-25-13)27(22,23)20-7-9-26-14(20)10-2-4-11(5-3-10)16(17,18)19/h2-6,8,14H,7,9H2,1H3/t14-/m0/s1
InChIKeyGDQQJFWPIMJNNP-AWEZNQCLSA-N
MW437.49 g/mol
LogP3.99
Rot. Bonds4

About methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate

methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate (PubChem CID 99985493) has the molecular formula C16H14F3NO4S3 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate
PubChem CID99985493
Molecular FormulaC16H14F3NO4S3
Molecular Weight437.49 g/mol
Exact Mass437.00
IUPAC Namemethyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCS[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S3/c1-24-15(21)13-12(6-8-25-13)27(22,23)20-7-9-26-14(20)10-2-4-11(5-3-10)16(17,18)19/h2-6,8,14H,7,9H2,1H3/t14-/m0/s1
InChIKeyGDQQJFWPIMJNNP-AWEZNQCLSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate (CID 99985493) is methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCS[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate?
The InChIKey is GDQQJFWPIMJNNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14F3NO4S3/c1-24-15(21)13-12(6-8-25-13)27(22,23)20-7-9-26-14(20)10-2-4-11(5-3-10)16(17,18)19/h2-6,8,14H,7,9H2,1H3/t14-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate?
methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 99985493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).