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

C19H18N2O3S2 — CID 1362343

IUPACethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)cc1
InChIInChI=1S/C19H18N2O3S2/c1-4-24-18(23)13-5-7-15(8-6-13)21-11(2)9-14(12(21)3)10-16-17(22)20-19(25)26-16/h5-10H,4H2,1-3H3,(H,20,22,25)/b16-10-
InChIKeyMZCRRZKRFBYGSA-YBEGLDIGSA-N
MW386.50 g/mol
LogP3.76
Rot. Bonds4

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

ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate (PubChem CID 1362343) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
PubChem CID1362343
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Nameethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)cc1
InChIInChI=1S/C19H18N2O3S2/c1-4-24-18(23)13-5-7-15(8-6-13)21-11(2)9-14(12(21)3)10-16-17(22)20-19(25)26-16/h5-10H,4H2,1-3H3,(H,20,22,25)/b16-10-
InChIKeyMZCRRZKRFBYGSA-YBEGLDIGSA-N
XLogP3.76
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate (CID 1362343) is ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The InChIKey is MZCRRZKRFBYGSA-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-4-24-18(23)13-5-7-15(8-6-13)21-11(2)9-14(12(21)3)10-16-17(22)20-19(25)26-16/h5-10H,4H2,1-3H3,(H,20,22,25)/b16-10-.
What are the key properties of ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate has a molecular weight of 386.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 1362343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).