methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C19H13N3O4S2 — CID 5292190

IUPACmethyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)C(=O)N1c1nccs1
InChIInChI=1S/C19H13N3O4S2/c1-25-17(24)12-4-2-3-11(9-12)14-6-5-13(26-14)10-15-16(23)22(18(20)28-15)19-21-7-8-27-19/h2-10,20H,1H3/b15-10-,20-18-
InChIKeyDZTKUMOJYISGDC-IRPUWQMBSA-N
MW411.46 g/mol
LogP4.25
Rot. Bonds4

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

methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 5292190) has the molecular formula C19H13N3O4S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID5292190
Molecular FormulaC19H13N3O4S2
Molecular Weight411.46 g/mol
Exact Mass411.03
IUPAC Namemethyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)C(=O)N1c1nccs1
InChIInChI=1S/C19H13N3O4S2/c1-25-17(24)12-4-2-3-11(9-12)14-6-5-13(26-14)10-15-16(23)22(18(20)28-15)19-21-7-8-27-19/h2-10,20H,1H3/b15-10-,20-18-
InChIKeyDZTKUMOJYISGDC-IRPUWQMBSA-N
XLogP4.25
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 5292190) is methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is [H]/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)C(=O)N1c1nccs1.
What is the InChIKey of methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is DZTKUMOJYISGDC-IRPUWQMBSA-N. The full InChI is InChI=1S/C19H13N3O4S2/c1-25-17(24)12-4-2-3-11(9-12)14-6-5-13(26-14)10-15-16(23)22(18(20)28-15)19-21-7-8-27-19/h2-10,20H,1H3/b15-10-,20-18-.
What are the key properties of methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 411.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 5292190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).