ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C25H27N3O4S2 — CID 6105712

IUPACethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C25H27N3O4S2/c1-5-7-14-28-22(29)21(23-27(3)19-15-18(31-4)12-13-20(19)33-23)34-25(28)26-17-10-8-16(9-11-17)24(30)32-6-2/h8-13,15H,5-7,14H2,1-4H3/b23-21-,26-25-
InChIKeyQVIIPQQCRQSNPH-NVHKDRNZSA-N
MW497.64 g/mol
LogP5.65
Rot. Bonds7

About ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6105712) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID6105712
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Nameethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C25H27N3O4S2/c1-5-7-14-28-22(29)21(23-27(3)19-15-18(31-4)12-13-20(19)33-23)34-25(28)26-17-10-8-16(9-11-17)24(30)32-6-2/h8-13,15H,5-7,14H2,1-4H3/b23-21-,26-25-
InChIKeyQVIIPQQCRQSNPH-NVHKDRNZSA-N
XLogP5.65
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6105712) is ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is QVIIPQQCRQSNPH-NVHKDRNZSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-5-7-14-28-22(29)21(23-27(3)19-15-18(31-4)12-13-20(19)33-23)34-25(28)26-17-10-8-16(9-11-17)24(30)32-6-2/h8-13,15H,5-7,14H2,1-4H3/b23-21-,26-25-.
What are the key properties of ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 497.64 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6105712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).