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

C14H11ClN2O4S — CID 139237220

IUPACmethyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/C(=O)c2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C14H11ClN2O4S/c1-17-13(20)10(7-11(18)21-2)22-14(17)16-12(19)8-3-5-9(15)6-4-8/h3-7H,1-2H3/b10-7-,16-14+
InChIKeyDPLPNXMMBDYRFJ-QYLGAKFWSA-N
MW338.77 g/mol
LogP2.10
Rot. Bonds2

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

methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139237220) has the molecular formula C14H11ClN2O4S and a molecular weight of 338.77 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139237220
Molecular FormulaC14H11ClN2O4S
Molecular Weight338.77 g/mol
Exact Mass338.01
IUPAC Namemethyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/C(=O)c2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C14H11ClN2O4S/c1-17-13(20)10(7-11(18)21-2)22-14(17)16-12(19)8-3-5-9(15)6-4-8/h3-7H,1-2H3/b10-7-,16-14+
InChIKeyDPLPNXMMBDYRFJ-QYLGAKFWSA-N
XLogP2.10
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.10
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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Related Compounds

(E)-methyl 2-(2-benzamido-4-oxothiazol-5(4H)-ylidene)acetate
CID 135455922
(E)-methyl 2-(2-(4-chlorobenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135401627
methyl [2-[(3-chlorobenzoyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene]acetate
CID 135422654
Ethyl 2-(4-chlorobenzoyl)imino-5-methyl-1,3-oxathiole-4-carboxylate
CID 156015903
methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139237221
4-chloro-N-(3-methyl-1,3-thiazolidin-2-ylidene)benzamide
CID 10587097
2-[2-(4-Chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid
CID 10637848
2-[2-(4-Chlorobenzoyl)imino-5-methoxy-1,3-thiazol-3-yl]acetic acid
CID 10639873
Ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate
CID 45028062
methyl (2Z)-[2-{[(4-chlorophenyl)carbonyl]amino}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135401628
Methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139669869
Methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-oxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene]acetate
CID 139669908

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 139237220) is methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N/C(=O)c2ccc(Cl)cc2)N(C)C1=O.
What is the InChIKey of methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is DPLPNXMMBDYRFJ-QYLGAKFWSA-N. The full InChI is InChI=1S/C14H11ClN2O4S/c1-17-13(20)10(7-11(18)21-2)22-14(17)16-12(19)8-3-5-9(15)6-4-8/h3-7H,1-2H3/b10-7-,16-14+.
What are the key properties of methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 338.77 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(4-chlorobenzoyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139237220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).