3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate

C19H12NO5S- — CID 6980290

IUPAC3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate
SMILESC#CCN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O
InChIInChI=1S/C19H13NO5S/c1-3-8-20-17(21)16(26-19(20)24)10-13-6-7-15(25-13)14-9-12(18(22)23)5-4-11(14)2/h1,4-7,9-10H,8H2,2H3,(H,22,23)/p-1/b16-10-
InChIKeyVSSDKWMQIRMRAY-YBEGLDIGSA-M
MW366.37 g/mol
LogP2.29
Rot. Bonds4

About 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate

3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate (PubChem CID 6980290) has the molecular formula C19H12NO5S- and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate
PubChem CID6980290
Molecular FormulaC19H12NO5S-
Molecular Weight366.37 g/mol
Exact Mass366.04
IUPAC Name3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate
SMILESC#CCN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O
InChIInChI=1S/C19H13NO5S/c1-3-8-20-17(21)16(26-19(20)24)10-13-6-7-15(25-13)14-9-12(18(22)23)5-4-11(14)2/h1,4-7,9-10H,8H2,2H3,(H,22,23)/p-1/b16-10-
InChIKeyVSSDKWMQIRMRAY-YBEGLDIGSA-M
XLogP2.29
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[5-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1333758
4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2175132
3-[5-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2189315
(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126129977
3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 87786421
3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 126138825
3-[5-[(Z)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 1232170
methyl 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126380423
(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6533765
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 5033710
3-methyl-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 7289628
methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126242906

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate?
The IUPAC name of 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate (CID 6980290) is 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate.
What is the SMILES notation for 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate?
The canonical SMILES for 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate is C#CCN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O.
What is the InChIKey of 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate?
The InChIKey is VSSDKWMQIRMRAY-YBEGLDIGSA-M. The full InChI is InChI=1S/C19H13NO5S/c1-3-8-20-17(21)16(26-19(20)24)10-13-6-7-15(25-13)14-9-12(18(22)23)5-4-11(14)2/h1,4-7,9-10H,8H2,2H3,(H,22,23)/p-1/b16-10-.
What are the key properties of 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate?
3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate has a molecular weight of 366.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate is sourced from PubChem (CID 6980290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).