methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate

C19H14N2O4S — CID 135489775

IUPACmethyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/C(=O)c2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C19H14N2O4S/c1-25-16(22)11-15-18(24)21-19(26-15)20-17(23)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21,23,24)/b15-11-
InChIKeyNHUUVADCJDTZSS-PTNGSMBKSA-N
MW366.40 g/mol
LogP2.77
Rot. Bonds3

About methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135489775) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135489775
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Namemethyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/C(=O)c2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C19H14N2O4S/c1-25-16(22)11-15-18(24)21-19(26-15)20-17(23)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21,23,24)/b15-11-
InChIKeyNHUUVADCJDTZSS-PTNGSMBKSA-N
XLogP2.77
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate (CID 135489775) is methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N/C(=O)c2ccc(-c3ccccc3)cc2)NC1=O.
What is the InChIKey of methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is NHUUVADCJDTZSS-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-25-16(22)11-15-18(24)21-19(26-15)20-17(23)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21,23,24)/b15-11-.
What are the key properties of methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 366.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[4-oxo-2-(4-phenylbenzoyl)imino-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135489775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).