methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate

C21H18ClF3N2O4S2 — CID 89191675

IUPACmethyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)c(C(F)(F)F)c2)cc1)NCl
InChIInChI=1S/C21H18ClF3N2O4S2/c1-30-19(29)16(27-22)8-11-2-5-13(6-3-11)31-14-7-4-12(15(10-14)21(23,24)25)9-17-18(28)26-20(32)33-17/h2-7,10,16-17,27H,8-9H2,1H3,(H,26,28,32)/t16-,17?/m0/s1
InChIKeyUPPBHTTZBAXAFW-BHWOMJMDSA-N
MW518.97 g/mol
LogP4.38
Rot. Bonds8

About methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate

methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate (PubChem CID 89191675) has the molecular formula C21H18ClF3N2O4S2 and a molecular weight of 518.97 g/mol. Its IUPAC name is methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
PubChem CID89191675
Molecular FormulaC21H18ClF3N2O4S2
Molecular Weight518.97 g/mol
Exact Mass518.03
IUPAC Namemethyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)c(C(F)(F)F)c2)cc1)NCl
InChIInChI=1S/C21H18ClF3N2O4S2/c1-30-19(29)16(27-22)8-11-2-5-13(6-3-11)31-14-7-4-12(15(10-14)21(23,24)25)9-17-18(28)26-20(32)33-17/h2-7,10,16-17,27H,8-9H2,1H3,(H,26,28,32)/t16-,17?/m0/s1
InChIKeyUPPBHTTZBAXAFW-BHWOMJMDSA-N
XLogP4.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate (CID 89191675) is methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)c(C(F)(F)F)c2)cc1)NCl.
What is the InChIKey of methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate?
The InChIKey is UPPBHTTZBAXAFW-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4S2/c1-30-19(29)16(27-22)8-11-2-5-13(6-3-11)31-14-7-4-12(15(10-14)21(23,24)25)9-17-18(28)26-20(32)33-17/h2-7,10,16-17,27H,8-9H2,1H3,(H,26,28,32)/t16-,17?/m0/s1.
What are the key properties of methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate?
methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate has a molecular weight of 518.97 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 89191675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).