5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

C17H13ClN2O2S — CID 171127606

IUPAC5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCc3ccccc3)c(Cl)c2)S1
InChIInChI=1S/C17H13ClN2O2S/c18-13-8-12(9-15-16(21)20-17(19)23-15)6-7-14(13)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21)
InChIKeyCQHBVXCLFAUKIV-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.06
Rot. Bonds4

About 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171127606) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171127606
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCc3ccccc3)c(Cl)c2)S1
InChIInChI=1S/C17H13ClN2O2S/c18-13-8-12(9-15-16(21)20-17(19)23-15)6-7-14(13)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21)
InChIKeyCQHBVXCLFAUKIV-UHFFFAOYSA-N
XLogP4.06
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-imino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777666
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792549
[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 171129134
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212
(5Z)-5-[[3-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836464
2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128443
(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777680
(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792303
5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128462
(5Z)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792400
2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171130002
(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138388084

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171127606) is 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccc(OCc3ccccc3)c(Cl)c2)S1.
What is the InChIKey of 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is CQHBVXCLFAUKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-13-8-12(9-15-16(21)20-17(19)23-15)6-7-14(13)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21).
What are the key properties of 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 344.82 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171127606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).