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

C19H16ClN3O2S2 — CID 27806630

IUPAC(5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)/C(=C1\S/C(=N\c3ccccc3Cl)N(C)C1=O)S2
InChIInChI=1S/C19H16ClN3O2S2/c1-22-14-10-11(25-3)8-9-15(14)26-18(22)16-17(24)23(2)19(27-16)21-13-7-5-4-6-12(13)20/h4-10H,1-3H3/b18-16+,21-19-
InChIKeyKSFALLYKLXUHET-DHZPKXATSA-N
MW417.94 g/mol
LogP4.95
Rot. Bonds2

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

(5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one (PubChem CID 27806630) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is (5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
PubChem CID27806630
Molecular FormulaC19H16ClN3O2S2
Molecular Weight417.94 g/mol
Exact Mass417.04
IUPAC Name(5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)/C(=C1\S/C(=N\c3ccccc3Cl)N(C)C1=O)S2
InChIInChI=1S/C19H16ClN3O2S2/c1-22-14-10-11(25-3)8-9-15(14)26-18(22)16-17(24)23(2)19(27-16)21-13-7-5-4-6-12(13)20/h4-10H,1-3H3/b18-16+,21-19-
InChIKeyKSFALLYKLXUHET-DHZPKXATSA-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

2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 3703049
5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one
CID 3358408
(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
(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)-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-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3141165
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6128771
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
5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3744972
(5E)-2-(2-chlorophenyl)imino-5-[(4-methoxy-2-methylphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486227
(5Z)-3-butyl-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3094699

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one (CID 27806630) is (5E)-2-(2-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 (5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-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(=C1\S/C(=N\c3ccccc3Cl)N(C)C1=O)S2.
What is the InChIKey of (5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is KSFALLYKLXUHET-DHZPKXATSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c1-22-14-10-11(25-3)8-9-15(14)26-18(22)16-17(24)23(2)19(27-16)21-13-7-5-4-6-12(13)20/h4-10H,1-3H3/b18-16+,21-19-.
What are the key properties of (5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one?
(5E)-2-(2-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 (5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 27806630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).