methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

C21H20N2O3S2 — CID 1363571

IUPACmethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
SMILESC=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)SC1=S
InChIInChI=1S/C21H20N2O3S2/c1-5-10-22-19(24)18(28-21(22)27)12-16-11-13(2)23(14(16)3)17-8-6-15(7-9-17)20(25)26-4/h5-9,11-12H,1,10H2,2-4H3/b18-12-
InChIKeyDHTWJJZXHWOKAR-PDGQHHTCSA-N
MW412.54 g/mol
LogP4.27
Rot. Bonds5

About methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate (PubChem CID 1363571) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
PubChem CID1363571
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Namemethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
SMILESC=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)SC1=S
InChIInChI=1S/C21H20N2O3S2/c1-5-10-22-19(24)18(28-21(22)27)12-16-11-13(2)23(14(16)3)17-8-6-15(7-9-17)20(25)26-4/h5-9,11-12H,1,10H2,2-4H3/b18-12-
InChIKeyDHTWJJZXHWOKAR-PDGQHHTCSA-N
XLogP4.27
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate (CID 1363571) is methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate is C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)SC1=S.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The InChIKey is DHTWJJZXHWOKAR-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-5-10-22-19(24)18(28-21(22)27)12-16-11-13(2)23(14(16)3)17-8-6-15(7-9-17)20(25)26-4/h5-9,11-12H,1,10H2,2-4H3/b18-12-.
What are the key properties of methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate has a molecular weight of 412.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 1363571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).