methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate

C13H11N3O4S2 — CID 45119934

IUPACmethyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2cc(/C=C3\SC(=S)N(N)C3=O)oc2n1C
InChIInChI=1S/C13H11N3O4S2/c1-15-8(12(18)19-2)4-6-3-7(20-11(6)15)5-9-10(17)16(14)13(21)22-9/h3-5H,14H2,1-2H3/b9-5-
InChIKeyGFFSHNGWPWMJKL-UITAMQMPSA-N
MW337.38 g/mol
LogP1.63
Rot. Bonds2

About methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate

methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate (PubChem CID 45119934) has the molecular formula C13H11N3O4S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate
PubChem CID45119934
Molecular FormulaC13H11N3O4S2
Molecular Weight337.38 g/mol
Exact Mass337.02
IUPAC Namemethyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2cc(/C=C3\SC(=S)N(N)C3=O)oc2n1C
InChIInChI=1S/C13H11N3O4S2/c1-15-8(12(18)19-2)4-6-3-7(20-11(6)15)5-9-10(17)16(14)13(21)22-9/h3-5H,14H2,1-2H3/b9-5-
InChIKeyGFFSHNGWPWMJKL-UITAMQMPSA-N
XLogP1.63
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

methyl 3-methyl-6-oxo-2-sulfanylidene-1,3-oxazine-4-carboxylate
CID 588940
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
(5Z)-5-[(7-methoxy-1-benzofuran-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17496364
3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139814900
2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4190166
methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 126184273
methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 1320890
(5Z)-3-amino-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6264224
4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409478
methyl 2-formyl-6-(methoxymethyl)furo[2,3-b]pyrrole-5-carboxylate
CID 44726865
(5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337374
methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 126376200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate (CID 45119934) is methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2cc(/C=C3\SC(=S)N(N)C3=O)oc2n1C.
What is the InChIKey of methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate?
The InChIKey is GFFSHNGWPWMJKL-UITAMQMPSA-N. The full InChI is InChI=1S/C13H11N3O4S2/c1-15-8(12(18)19-2)4-6-3-7(20-11(6)15)5-9-10(17)16(14)13(21)22-9/h3-5H,14H2,1-2H3/b9-5-.
What are the key properties of methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate?
methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methylfuro[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 45119934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).