(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one

C29H26ClN3O2S2 — CID 98286031

IUPAC(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C(/C=C2/Sc3cc(OC)ccc3N2CC)c2ccccc2)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C29H26ClN3O2S2/c1-4-32-24-16-15-22(35-3)17-25(24)36-26(32)18-23(19-9-7-6-8-10-19)27-28(34)33(5-2)29(37-27)31-21-13-11-20(30)12-14-21/h6-18H,4-5H2,1-3H3/b26-18+,27-23+,31-29-
InChIKeyRKCVFYNXCCAPRA-NAIYYPJCSA-N
MW548.13 g/mol
LogP7.82
Rot. Bonds6

About (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one (PubChem CID 98286031) has the molecular formula C29H26ClN3O2S2 and a molecular weight of 548.13 g/mol. Its IUPAC name is (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one
PubChem CID98286031
Molecular FormulaC29H26ClN3O2S2
Molecular Weight548.13 g/mol
Exact Mass547.12
IUPAC Name(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C(/C=C2/Sc3cc(OC)ccc3N2CC)c2ccccc2)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C29H26ClN3O2S2/c1-4-32-24-16-15-22(35-3)17-25(24)36-26(32)18-23(19-9-7-6-8-10-19)27-28(34)33(5-2)29(37-27)31-21-13-11-20(30)12-14-21/h6-18H,4-5H2,1-3H3/b26-18+,27-23+,31-29-
InChIKeyRKCVFYNXCCAPRA-NAIYYPJCSA-N
XLogP7.82
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 57.82
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'}

Analyze (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 542877
(2Z)-3-ethyl-2-ethylidene-6-methoxy-1,3-benzothiazole
CID 59989538
(5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6066539
3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 3836710
(2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one
CID 136911773
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486703
2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699
3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3453739
5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 4686789
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126254602

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one (CID 98286031) is (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C(/C=C2/Sc3cc(OC)ccc3N2CC)c2ccccc2)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one?
The InChIKey is RKCVFYNXCCAPRA-NAIYYPJCSA-N. The full InChI is InChI=1S/C29H26ClN3O2S2/c1-4-32-24-16-15-22(35-3)17-25(24)36-26(32)18-23(19-9-7-6-8-10-19)27-28(34)33(5-2)29(37-27)31-21-13-11-20(30)12-14-21/h6-18H,4-5H2,1-3H3/b26-18+,27-23+,31-29-.
What are the key properties of (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one has a molecular weight of 548.13 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 98286031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).