dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate

C28H29N3O5S2 — CID 6159649

IUPACdimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate
SMILESCCN1/C(=C2/S/C(=N\c3cc(C(=O)OC)cc(C(=O)OC)c3)N(C3CCCCC3)C2=O)Sc2ccccc21
InChIInChI=1S/C28H29N3O5S2/c1-4-30-21-12-8-9-13-22(21)37-25(30)23-24(32)31(20-10-6-5-7-11-20)28(38-23)29-19-15-17(26(33)35-2)14-18(16-19)27(34)36-3/h8-9,12-16,20H,4-7,10-11H2,1-3H3/b25-23-,29-28-
InChIKeyWEDCUSPWZNHTQY-WNIXFEBLSA-N
MW551.69 g/mol
LogP5.96
Rot. Bonds5

About dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate (PubChem CID 6159649) has the molecular formula C28H29N3O5S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate
PubChem CID6159649
Molecular FormulaC28H29N3O5S2
Molecular Weight551.69 g/mol
Exact Mass551.15
IUPAC Namedimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate
SMILESCCN1/C(=C2/S/C(=N\c3cc(C(=O)OC)cc(C(=O)OC)c3)N(C3CCCCC3)C2=O)Sc2ccccc21
InChIInChI=1S/C28H29N3O5S2/c1-4-30-21-12-8-9-13-22(21)37-25(30)23-24(32)31(20-10-6-5-7-11-20)28(38-23)29-19-15-17(26(33)35-2)14-18(16-19)27(34)36-3/h8-9,12-16,20H,4-7,10-11H2,1-3H3/b25-23-,29-28-
InChIKeyWEDCUSPWZNHTQY-WNIXFEBLSA-N
XLogP5.96
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate (CID 6159649) is dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate is CCN1/C(=C2/S/C(=N\c3cc(C(=O)OC)cc(C(=O)OC)c3)N(C3CCCCC3)C2=O)Sc2ccccc21.
What is the InChIKey of dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate?
The InChIKey is WEDCUSPWZNHTQY-WNIXFEBLSA-N. The full InChI is InChI=1S/C28H29N3O5S2/c1-4-30-21-12-8-9-13-22(21)37-25(30)23-24(32)31(20-10-6-5-7-11-20)28(38-23)29-19-15-17(26(33)35-2)14-18(16-19)27(34)36-3/h8-9,12-16,20H,4-7,10-11H2,1-3H3/b25-23-,29-28-.
What are the key properties of dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate has a molecular weight of 551.69 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 6159649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).