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

C20H15Cl2N3OS2 — CID 3094685

IUPAC(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccccc1Cl
InChIInChI=1S/C20H15Cl2N3OS2/c1-3-10-25-18(26)17(28-20(25)23-14-7-5-4-6-13(14)22)19-24(2)15-11-12(21)8-9-16(15)27-19/h3-9,11H,1,10H2,2H3/b19-17-,23-20-
InChIKeyJCEBXAWGGAXYKR-QLNITERQSA-N
MW448.40 g/mol
LogP6.15
Rot. Bonds3

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

(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3094685) has the molecular formula C20H15Cl2N3OS2 and a molecular weight of 448.40 g/mol. Its IUPAC name is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3094685
Molecular FormulaC20H15Cl2N3OS2
Molecular Weight448.40 g/mol
Exact Mass447.00
IUPAC Name(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccccc1Cl
InChIInChI=1S/C20H15Cl2N3OS2/c1-3-10-25-18(26)17(28-20(25)23-14-7-5-4-6-13(14)22)19-24(2)15-11-12(21)8-9-16(15)27-19/h3-9,11H,1,10H2,2H3/b19-17-,23-20-
InChIKeyJCEBXAWGGAXYKR-QLNITERQSA-N
XLogP6.15
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3094685) is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccccc1Cl.
What is the InChIKey of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is JCEBXAWGGAXYKR-QLNITERQSA-N. The full InChI is InChI=1S/C20H15Cl2N3OS2/c1-3-10-25-18(26)17(28-20(25)23-14-7-5-4-6-13(14)22)19-24(2)15-11-12(21)8-9-16(15)27-19/h3-9,11H,1,10H2,2H3/b19-17-,23-20-.
What are the key properties of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 448.40 g/mol, XLogP of 6.15, 3 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-(2-chlorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).