methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate

C22H16N2O6S6 — CID 137473810

IUPACmethyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(/C=C2\SC(=S)N(C)C2=O)sc1-c1sc(/C=C2\SC(=S)N(C)C2=O)cc1C(=O)OC
InChIInChI=1S/C22H16N2O6S6/c1-23-17(25)13(35-21(23)31)7-9-5-11(19(27)29-3)15(33-9)16-12(20(28)30-4)6-10(34-16)8-14-18(26)24(2)22(32)36-14/h5-8H,1-4H3/b13-7-,14-8-
InChIKeyMRZYYIPPHAMUMY-PVRNWPCDSA-N
MW596.78 g/mol
LogP4.71
Rot. Bonds5

About methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate

methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate (PubChem CID 137473810) has the molecular formula C22H16N2O6S6 and a molecular weight of 596.78 g/mol. Its IUPAC name is methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate
PubChem CID137473810
Molecular FormulaC22H16N2O6S6
Molecular Weight596.78 g/mol
Exact Mass595.93
IUPAC Namemethyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(/C=C2\SC(=S)N(C)C2=O)sc1-c1sc(/C=C2\SC(=S)N(C)C2=O)cc1C(=O)OC
InChIInChI=1S/C22H16N2O6S6/c1-23-17(25)13(35-21(23)31)7-9-5-11(19(27)29-3)15(33-9)16-12(20(28)30-4)6-10(34-16)8-14-18(26)24(2)22(32)36-14/h5-8H,1-4H3/b13-7-,14-8-
InChIKeyMRZYYIPPHAMUMY-PVRNWPCDSA-N
XLogP4.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate with MolForge

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Related Compounds

5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2865365
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
(5Z)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1313152
methyl 2-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 34310185
methyl 2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 44615946
(5Z)-5-[(4-hydroxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158965558
5-[[5-(4-methoxyphenyl)thiophen-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139814897
[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 6046531
[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6178704
3-methyl-2-sulfanylidene-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2864525
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4762802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate (CID 137473810) is methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate is COC(=O)c1cc(/C=C2\SC(=S)N(C)C2=O)sc1-c1sc(/C=C2\SC(=S)N(C)C2=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate?
The InChIKey is MRZYYIPPHAMUMY-PVRNWPCDSA-N. The full InChI is InChI=1S/C22H16N2O6S6/c1-23-17(25)13(35-21(23)31)7-9-5-11(19(27)29-3)15(33-9)16-12(20(28)30-4)6-10(34-16)8-14-18(26)24(2)22(32)36-14/h5-8H,1-4H3/b13-7-,14-8-.
What are the key properties of methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate?
methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate has a molecular weight of 596.78 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methoxycarbonyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 137473810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).