methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

C23H16N2O4S — CID 90668344

IUPACmethyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\C(=O)c2ccc3ccccc3c2)N(c2ccccc2)C1=O
InChIInChI=1S/C23H16N2O4S/c1-29-20(26)14-19-22(28)25(18-9-3-2-4-10-18)23(30-19)24-21(27)17-12-11-15-7-5-6-8-16(15)13-17/h2-14H,1H3/b19-14+,24-23-
InChIKeyWVMAPICGLWOWOC-OOOVJVDHSA-N
MW416.46 g/mol
LogP4.17
Rot. Bonds3

About methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 90668344) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID90668344
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Namemethyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\C(=O)c2ccc3ccccc3c2)N(c2ccccc2)C1=O
InChIInChI=1S/C23H16N2O4S/c1-29-20(26)14-19-22(28)25(18-9-3-2-4-10-18)23(30-19)24-21(27)17-12-11-15-7-5-6-8-16(15)13-17/h2-14H,1H3/b19-14+,24-23-
InChIKeyWVMAPICGLWOWOC-OOOVJVDHSA-N
XLogP4.17
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 90668344) is methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\C(=O)c2ccc3ccccc3c2)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is WVMAPICGLWOWOC-OOOVJVDHSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-29-20(26)14-19-22(28)25(18-9-3-2-4-10-18)23(30-19)24-21(27)17-12-11-15-7-5-6-8-16(15)13-17/h2-14H,1H3/b19-14+,24-23-.
What are the key properties of methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 416.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 90668344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).