(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H27N3OS2 — CID 6310407

IUPAC(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21
InChIInChI=1S/C25H27N3OS2/c1-3-27-20-11-7-8-12-21(20)30-24(27)22-23(29)28(19-9-5-4-6-10-19)25(31-22)26-18-15-13-17(2)14-16-18/h7-8,11-16,19H,3-6,9-10H2,1-2H3/b24-22-,26-25-
InChIKeyCHSNQBDGKGXTSF-SLJQUXCSSA-N
MW449.65 g/mol
LogP6.69
Rot. Bonds3

About (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6310407) has the molecular formula C25H27N3OS2 and a molecular weight of 449.65 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID6310407
Molecular FormulaC25H27N3OS2
Molecular Weight449.65 g/mol
Exact Mass449.16
IUPAC Name(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21
InChIInChI=1S/C25H27N3OS2/c1-3-27-20-11-7-8-12-21(20)30-24(27)22-23(29)28(19-9-5-4-6-10-19)25(31-22)26-18-15-13-17(2)14-16-18/h7-8,11-16,19H,3-6,9-10H2,1-2H3/b24-22-,26-25-
InChIKeyCHSNQBDGKGXTSF-SLJQUXCSSA-N
XLogP6.69
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 56.69
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)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 6310407) is (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21.
What is the InChIKey of (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is CHSNQBDGKGXTSF-SLJQUXCSSA-N. The full InChI is InChI=1S/C25H27N3OS2/c1-3-27-20-11-7-8-12-21(20)30-24(27)22-23(29)28(19-9-5-4-6-10-19)25(31-22)26-18-15-13-17(2)14-16-18/h7-8,11-16,19H,3-6,9-10H2,1-2H3/b24-22-,26-25-.
What are the key properties of (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 449.65 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6310407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).