2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H19NO7S — CID 7503695

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H19NO7S/c1-2-23-17(21)9-16-19(15(20)11-27-16)7-8-24-18(22)14-10-25-12-5-3-4-6-13(12)26-14/h3-6,9,14H,2,7-8,10-11H2,1H3/b16-9-/t14-/m0/s1
InChIKeySINCLMAZZIBERH-CIKBWMHTSA-N
MW393.42 g/mol
LogP1.35
Rot. Bonds6

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7503695) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7503695
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H19NO7S/c1-2-23-17(21)9-16-19(15(20)11-27-16)7-8-24-18(22)14-10-25-12-5-3-4-6-13(12)26-14/h3-6,9,14H,2,7-8,10-11H2,1H3/b16-9-/t14-/m0/s1
InChIKeySINCLMAZZIBERH-CIKBWMHTSA-N
XLogP1.35
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-oxochromene-2-carboxylate
CID 7614760
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7631398
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate
CID 7503780
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861631
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 45355360
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate
CID 7503833
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
ethyl (2Z)-2-[3-[(2R)-2-hydroxy-2-phenylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081040
2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089171
ethyl (2Z)-2-[3-[2-(4-methoxyphenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9063402
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8543468
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7503828

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7503695) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is SINCLMAZZIBERH-CIKBWMHTSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-2-23-17(21)9-16-19(15(20)11-27-16)7-8-24-18(22)14-10-25-12-5-3-4-6-13(12)26-14/h3-6,9,14H,2,7-8,10-11H2,1H3/b16-9-/t14-/m0/s1.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7503695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).