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

C19H15Cl2N3OS2 — CID 2056985

IUPAC(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2N3OS2/c1-3-24-17(25)16(27-19(24)22-13-7-4-11(20)5-8-13)18-23(2)14-10-12(21)6-9-15(14)26-18/h4-10H,3H2,1-2H3/b18-16-,22-19-
InChIKeyCFFBXGRDDPXUES-ZTWBIXGRSA-N
MW436.39 g/mol
LogP5.99
Rot. Bonds2

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

(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 2056985) has the molecular formula C19H15Cl2N3OS2 and a molecular weight of 436.39 g/mol. Its IUPAC name is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
PubChem CID2056985
Molecular FormulaC19H15Cl2N3OS2
Molecular Weight436.39 g/mol
Exact Mass435.00
IUPAC Name(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2N3OS2/c1-3-24-17(25)16(27-19(24)22-13-7-4-11(20)5-8-13)18-23(2)14-10-12(21)6-9-15(14)26-18/h4-10H,3H2,1-2H3/b18-16-,22-19-
InChIKeyCFFBXGRDDPXUES-ZTWBIXGRSA-N
XLogP5.99
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one (CID 2056985) is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?
The InChIKey is CFFBXGRDDPXUES-ZTWBIXGRSA-N. The full InChI is InChI=1S/C19H15Cl2N3OS2/c1-3-24-17(25)16(27-19(24)22-13-7-4-11(20)5-8-13)18-23(2)14-10-12(21)6-9-15(14)26-18/h4-10H,3H2,1-2H3/b18-16-,22-19-.
What are the key properties of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?
(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 436.39 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2056985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).