2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C27H22ClN3O3S — CID 73372411

IUPAC2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(Cl)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C27H22ClN3O3S/c1-3-31-26(32)25(35-27(31)30-21-9-11-22(33-2)12-10-21)15-18-8-13-24(23(28)14-18)34-17-20-7-5-4-6-19(20)16-29/h4-15H,3,17H2,1-2H3/b25-15?,30-27-
InChIKeyFPWFFIOHBRLCHR-NHBFVAONSA-N
MW504.01 g/mol
LogP6.42
Rot. Bonds7

About 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 73372411) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID73372411
Molecular FormulaC27H22ClN3O3S
Molecular Weight504.01 g/mol
Exact Mass503.11
IUPAC Name2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(Cl)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C27H22ClN3O3S/c1-3-31-26(32)25(35-27(31)30-21-9-11-22(33-2)12-10-21)15-18-8-13-24(23(28)14-18)34-17-20-7-5-4-6-19(20)16-29/h4-15H,3,17H2,1-2H3/b25-15?,30-27-
InChIKeyFPWFFIOHBRLCHR-NHBFVAONSA-N
XLogP6.42
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 56.42
H-Bond Donors ≤ 50
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

2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3975664
3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228001
2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126248479
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126250238
2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126252074
(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 18773498
2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 91970131
2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126087995
methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4995119
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 3957936
(5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252065
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126229541

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 73372411) is 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is CCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(Cl)c2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is FPWFFIOHBRLCHR-NHBFVAONSA-N. The full InChI is InChI=1S/C27H22ClN3O3S/c1-3-31-26(32)25(35-27(31)30-21-9-11-22(33-2)12-10-21)15-18-8-13-24(23(28)14-18)34-17-20-7-5-4-6-19(20)16-29/h4-15H,3,17H2,1-2H3/b25-15?,30-27-.
What are the key properties of 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 504.01 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 73372411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).