methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C18H14ClN3O3S — CID 18843209

IUPACmethyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3cccnc3Cl)N(C)C2=O)cc1
InChIInChI=1S/C18H14ClN3O3S/c1-22-16(23)14(10-11-5-7-12(8-6-11)17(24)25-2)26-18(22)21-13-4-3-9-20-15(13)19/h3-10H,1-2H3/b14-10-,21-18+
InChIKeyNCROWAPJHKRKPR-BYUQXOGFSA-N
MW387.85 g/mol
LogP3.76
Rot. Bonds3

About methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 18843209) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID18843209
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Namemethyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3cccnc3Cl)N(C)C2=O)cc1
InChIInChI=1S/C18H14ClN3O3S/c1-22-16(23)14(10-11-5-7-12(8-6-11)17(24)25-2)26-18(22)21-13-4-3-9-20-15(13)19/h3-10H,1-2H3/b14-10-,21-18+
InChIKeyNCROWAPJHKRKPR-BYUQXOGFSA-N
XLogP3.76
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[(4-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843212
(5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[(3-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843211
methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6388617
(5E)-2-[(2-chloro-3-pyridinyl)imino]-5-(furan-2-ylmethylidene)-3-methyl-1,3-thiazolidin-4-one
CID 18843200
4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18843723
methyl 4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3733222
4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18841767
(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843315
methyl 3-[[5-[(4-bromophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3998674
methyl 4-[[(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6144938
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-methyl-1,3-thiazolidin-4-one
CID 18843177
methyl 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21228197

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 18843209) is methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\S/C(=N/c3cccnc3Cl)N(C)C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is NCROWAPJHKRKPR-BYUQXOGFSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-22-16(23)14(10-11-5-7-12(8-6-11)17(24)25-2)26-18(22)21-13-4-3-9-20-15(13)19/h3-10H,1-2H3/b14-10-,21-18+.
What are the key properties of methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 387.85 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 18843209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).