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

C20H18ClN3OS2 — CID 3113508

IUPAC(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1C
InChIInChI=1S/C20H18ClN3OS2/c1-11-5-7-14(9-12(11)2)22-20-24(4)18(25)17(27-20)19-23(3)15-10-13(21)6-8-16(15)26-19/h5-10H,1-4H3/b19-17-,22-20-
InChIKeyUWMARKLOIBSEHP-MGXYOJEMSA-N
MW415.97 g/mol
LogP5.56
Rot. Bonds1

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

(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 3113508) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
PubChem CID3113508
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1C
InChIInChI=1S/C20H18ClN3OS2/c1-11-5-7-14(9-12(11)2)22-20-24(4)18(25)17(27-20)19-23(3)15-10-13(21)6-8-16(15)26-19/h5-10H,1-4H3/b19-17-,22-20-
InChIKeyUWMARKLOIBSEHP-MGXYOJEMSA-N
XLogP5.56
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.56
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-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1C.
What is the InChIKey of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is UWMARKLOIBSEHP-MGXYOJEMSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-11-5-7-14(9-12(11)2)22-20-24(4)18(25)17(27-20)19-23(3)15-10-13(21)6-8-16(15)26-19/h5-10H,1-4H3/b19-17-,22-20-.
What are the key properties of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 415.97 g/mol, XLogP of 5.56, 1 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-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3113508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).