(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one

About (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 135827836) has the molecular formula C30H27N5O2S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name	(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one
PubChem CID	135827836
Molecular Formula	C30H27N5O2S2
Molecular Weight	553.71 g/mol
Exact Mass	553.16
IUPAC Name	(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one
SMILES	CCCCn1c(=C2C(=O)N(c3ccccc3)N/C2=N\c2ccccc2)s/c(=C2\Sc3ccccc3N2C)c1=O
InChI	InChI=1S/C30H27N5O2S2/c1-3-4-19-34-28(37)25(30-33(2)22-17-11-12-18-23(22)38-30)39-29(34)24-26(31-20-13-7-5-8-14-20)32-35(27(24)36)21-15-9-6-10-16-21/h5-18H,3-4,19H2,1-2H3,(H,31,32)/b29-24?,30-25-
InChIKey	BDOYSFVUAXMBBA-DNUFIAHOSA-N
XLogP	4.45
TPSA	69.94 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one (CID 135827836) is (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one is CCCCn1c(=C2C(=O)N(c3ccccc3)N/C2=N\c2ccccc2)s/c(=C2\Sc3ccccc3N2C)c1=O.

What is the InChIKey of (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is BDOYSFVUAXMBBA-DNUFIAHOSA-N. The full InChI is InChI=1S/C30H27N5O2S2/c1-3-4-19-34-28(37)25(30-33(2)22-17-11-12-18-23(22)38-30)39-29(34)24-26(31-20-13-7-5-8-14-20)32-35(27(24)36)21-15-9-6-10-16-21/h5-18H,3-4,19H2,1-2H3,(H,31,32)/b29-24?,30-25-.

What are the key properties of (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one?

(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 553.71 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135827836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).