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

C20H16Cl2N2O4S2 — CID 89191699

IUPACmethyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)c(Cl)c2)cc1)NCl
InChIInChI=1S/C20H16Cl2N2O4S2/c1-27-19(26)16(24-22)8-11-2-5-13(6-3-11)28-14-7-4-12(15(21)10-14)9-17-18(25)23-20(29)30-17/h2-7,9-10,16,24H,8H2,1H3,(H,23,25,29)/b17-9-/t16-/m0/s1
InChIKeyZNDZXXLPKADRLM-SLHXSTLSSA-N
MW483.40 g/mol
LogP4.45
Rot. Bonds7

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

methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate (PubChem CID 89191699) has the molecular formula C20H16Cl2N2O4S2 and a molecular weight of 483.40 g/mol. Its IUPAC name is methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
PubChem CID89191699
Molecular FormulaC20H16Cl2N2O4S2
Molecular Weight483.40 g/mol
Exact Mass481.99
IUPAC Namemethyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)c(Cl)c2)cc1)NCl
InChIInChI=1S/C20H16Cl2N2O4S2/c1-27-19(26)16(24-22)8-11-2-5-13(6-3-11)28-14-7-4-12(15(21)10-14)9-17-18(25)23-20(29)30-17/h2-7,9-10,16,24H,8H2,1H3,(H,23,25,29)/b17-9-/t16-/m0/s1
InChIKeyZNDZXXLPKADRLM-SLHXSTLSSA-N
XLogP4.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate with MolForge

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Related Compounds

4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one
CID 59608636
2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 142691235
methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 25217533
methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 11190587
methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 11685006
5-[(2-chloro-4-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 141153634
methyl (2S)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87587680
methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 89191675
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 157303790
5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54344613
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 54533504

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate (CID 89191699) is methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)c(Cl)c2)cc1)NCl.
What is the InChIKey of methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate?
The InChIKey is ZNDZXXLPKADRLM-SLHXSTLSSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S2/c1-27-19(26)16(24-22)8-11-2-5-13(6-3-11)28-14-7-4-12(15(21)10-14)9-17-18(25)23-20(29)30-17/h2-7,9-10,16,24H,8H2,1H3,(H,23,25,29)/b17-9-/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate?
methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate has a molecular weight of 483.40 g/mol, XLogP of 4.45, 7 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-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 89191699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).