(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one

C29H29N3O3S2 — CID 6183634

About (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6183634) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6183634
• Molecular Formula: C29H29N3O3S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.17
• IUPAC Name: (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H29N3O3S2/c1-4-6-18-32-27(33)26(28-31(5-2)24-19-23(34-3)16-17-25(24)36-28)37-29(32)30-20-12-14-22(15-13-20)35-21-10-8-7-9-11-21/h7-17,19H,4-6,18H2,1-3H3/b28-26-,30-29-
• InChIKey: CXHAYZQJUFCADK-GROPNIIDSA-N
• XLogP: 7.65
• TPSA: 54.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one (CID 6183634) is (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is CXHAYZQJUFCADK-GROPNIIDSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-4-6-18-32-27(33)26(28-31(5-2)24-19-23(34-3)16-17-25(24)36-28)37-29(32)30-20-12-14-22(15-13-20)35-21-10-8-7-9-11-21/h7-17,19H,4-6,18H2,1-3H3/b28-26-,30-29-.

What are the key properties of (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 531.70 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6183634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).