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

C16H12Cl2N2O4S — CID 139669869

IUPACmethyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N\C(=O)c2ccc(Cl)cc2Cl)N(C2CC2)C1=O
InChIInChI=1S/C16H12Cl2N2O4S/c1-24-13(21)7-12-15(23)20(9-3-4-9)16(25-12)19-14(22)10-5-2-8(17)6-11(10)18/h2,5-7,9H,3-4H2,1H3/b12-7?,19-16-
InChIKeyKTVJRTCEPSVYPX-XKBJKALASA-N
MW399.26 g/mol
LogP3.28
Rot. Bonds3

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

methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139669869) has the molecular formula C16H12Cl2N2O4S and a molecular weight of 399.26 g/mol. Its IUPAC name is methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139669869
Molecular FormulaC16H12Cl2N2O4S
Molecular Weight399.26 g/mol
Exact Mass397.99
IUPAC Namemethyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N\C(=O)c2ccc(Cl)cc2Cl)N(C2CC2)C1=O
InChIInChI=1S/C16H12Cl2N2O4S/c1-24-13(21)7-12-15(23)20(9-3-4-9)16(25-12)19-14(22)10-5-2-8(17)6-11(10)18/h2,5-7,9H,3-4H2,1H3/b12-7?,19-16-
InChIKeyKTVJRTCEPSVYPX-XKBJKALASA-N
XLogP3.28
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.28
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 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 139669869) is methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1S/C(=N\C(=O)c2ccc(Cl)cc2Cl)N(C2CC2)C1=O.
What is the InChIKey of methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is KTVJRTCEPSVYPX-XKBJKALASA-N. The full InChI is InChI=1S/C16H12Cl2N2O4S/c1-24-13(21)7-12-15(23)20(9-3-4-9)16(25-12)19-14(22)10-5-2-8(17)6-11(10)18/h2,5-7,9H,3-4H2,1H3/b12-7?,19-16-.
What are the key properties of methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 399.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139669869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).