2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one

C19H16ClN3O2S2 — CID 3703049

IUPAC2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(Cl)cc3)N(C)C1=O)S2
InChIInChI=1S/C19H16ClN3O2S2/c1-22-14-10-13(25-3)8-9-15(14)26-18(22)16-17(24)23(2)19(27-16)21-12-6-4-11(20)5-7-12/h4-10H,1-3H3/b18-16?,21-19-
InChIKeyUGRTWDNLFVIPEF-ZJUUXLFTSA-N
MW417.94 g/mol
LogP4.95
Rot. Bonds2

About 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one

2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one (PubChem CID 3703049) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
PubChem CID3703049
Molecular FormulaC19H16ClN3O2S2
Molecular Weight417.94 g/mol
Exact Mass417.04
IUPAC Name2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(Cl)cc3)N(C)C1=O)S2
InChIInChI=1S/C19H16ClN3O2S2/c1-22-14-10-13(25-3)8-9-15(14)26-18(22)16-17(24)23(2)19(27-16)21-12-6-4-11(20)5-7-12/h4-10H,1-3H3/b18-16?,21-19-
InChIKeyUGRTWDNLFVIPEF-ZJUUXLFTSA-N
XLogP4.95
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.95
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

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3744972
(5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 3094698
(5Z)-3-butyl-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3094699
(5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 27806630
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 3094704
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6128769
(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3113508
5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 3708780
(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6035901
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6128771
(5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 2254159
2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3727609

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one (CID 3703049) is 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(Cl)cc3)N(C)C1=O)S2.
What is the InChIKey of 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is UGRTWDNLFVIPEF-ZJUUXLFTSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c1-22-14-10-13(25-3)8-9-15(14)26-18(22)16-17(24)23(2)19(27-16)21-12-6-4-11(20)5-7-12/h4-10H,1-3H3/b18-16?,21-19-.
What are the key properties of 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one?
2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 417.94 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3703049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).