(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one

C18H16ClN3O3S — CID 18843739

IUPAC(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccncc3Cl)N(C)C2=O)ccc1O
InChIInChI=1S/C18H16ClN3O3S/c1-3-25-15-8-11(4-5-14(15)23)9-16-17(24)22(2)18(26-16)21-13-6-7-20-10-12(13)19/h4-10,23H,3H2,1-2H3/b16-9-,21-18+
InChIKeyMNZAKEHTDDAGEJ-UVOJOKLUSA-N
MW389.86 g/mol
LogP4.07
Rot. Bonds4

About (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 18843739) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
PubChem CID18843739
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccncc3Cl)N(C)C2=O)ccc1O
InChIInChI=1S/C18H16ClN3O3S/c1-3-25-15-8-11(4-5-14(15)23)9-16-17(24)22(2)18(26-16)21-13-6-7-20-10-12(13)19/h4-10,23H,3H2,1-2H3/b16-9-,21-18+
InChIKeyMNZAKEHTDDAGEJ-UVOJOKLUSA-N
XLogP4.07
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 18843842
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843686
(5E)-2-(2-chlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486213
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843736
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27437604
4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18843723
ethyl 4-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3841526
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18844066
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486781
(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 18843721
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843784

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 18843739) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccncc3Cl)N(C)C2=O)ccc1O.
What is the InChIKey of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is MNZAKEHTDDAGEJ-UVOJOKLUSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-3-25-15-8-11(4-5-14(15)23)9-16-17(24)22(2)18(26-16)21-13-6-7-20-10-12(13)19/h4-10,23H,3H2,1-2H3/b16-9-,21-18+.
What are the key properties of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 389.86 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).