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

C19H15NO4S2 — CID 1415481

IUPACmethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)SC1=S
InChIInChI=1S/C19H15NO4S2/c1-3-10-20-17(21)16(26-19(20)25)11-14-8-9-15(24-14)12-4-6-13(7-5-12)18(22)23-2/h3-9,11H,1,10H2,2H3/b16-11-
InChIKeyMDNOJCKSNFNOAN-WJDWOHSUSA-N
MW385.47 g/mol
LogP4.12
Rot. Bonds5

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

methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 1415481) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID1415481
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Namemethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)SC1=S
InChIInChI=1S/C19H15NO4S2/c1-3-10-20-17(21)16(26-19(20)25)11-14-8-9-15(24-14)12-4-6-13(7-5-12)18(22)23-2/h3-9,11H,1,10H2,2H3/b16-11-
InChIKeyMDNOJCKSNFNOAN-WJDWOHSUSA-N
XLogP4.12
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 1415481) is methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)SC1=S.
What is the InChIKey of methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is MDNOJCKSNFNOAN-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H15NO4S2/c1-3-10-20-17(21)16(26-19(20)25)11-14-8-9-15(24-14)12-4-6-13(7-5-12)18(22)23-2/h3-9,11H,1,10H2,2H3/b16-11-.
What are the key properties of methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 385.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1415481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).