2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate

C32H32Cl2N4O8S2 — CID 70946571

IUPAC2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate
SMILESN#C/C(C(=O)OCCOCCOCCOC(=O)/C(C#N)=C1\Sc2cc(Cl)ccc2N1CCCO)=C1/Sc2cc(Cl)ccc2N1CCCO
InChIInChI=1S/C32H32Cl2N4O8S2/c33-21-3-5-25-27(17-21)47-29(37(25)7-1-9-39)23(19-35)31(41)45-15-13-43-11-12-44-14-16-46-32(42)24(20-36)30-38(8-2-10-40)26-6-4-22(34)18-28(26)48-30/h3-6,17-18,39-40H,1-2,7-16H2/b29-23-,30-24-
InChIKeyCECWHWWNXJCFRW-HONQWNAWSA-N
MW735.67 g/mol
LogP4.87
Rot. Bonds17

About 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate

2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate (PubChem CID 70946571) has the molecular formula C32H32Cl2N4O8S2 and a molecular weight of 735.67 g/mol. Its IUPAC name is 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Name2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate
PubChem CID70946571
Molecular FormulaC32H32Cl2N4O8S2
Molecular Weight735.67 g/mol
Exact Mass734.10
IUPAC Name2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate
SMILESN#C/C(C(=O)OCCOCCOCCOC(=O)/C(C#N)=C1\Sc2cc(Cl)ccc2N1CCCO)=C1/Sc2cc(Cl)ccc2N1CCCO
InChIInChI=1S/C32H32Cl2N4O8S2/c33-21-3-5-25-27(17-21)47-29(37(25)7-1-9-39)23(19-35)31(41)45-15-13-43-11-12-44-14-16-46-32(42)24(20-36)30-38(8-2-10-40)26-6-4-22(34)18-28(26)48-30/h3-6,17-18,39-40H,1-2,7-16H2/b29-23-,30-24-
InChIKeyCECWHWWNXJCFRW-HONQWNAWSA-N
XLogP4.87
TPSA165.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.67
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate?
The IUPAC name of 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate (CID 70946571) is 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate?
The canonical SMILES for 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate is N#C/C(C(=O)OCCOCCOCCOC(=O)/C(C#N)=C1\Sc2cc(Cl)ccc2N1CCCO)=C1/Sc2cc(Cl)ccc2N1CCCO.
What is the InChIKey of 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate?
The InChIKey is CECWHWWNXJCFRW-HONQWNAWSA-N. The full InChI is InChI=1S/C32H32Cl2N4O8S2/c33-21-3-5-25-27(17-21)47-29(37(25)7-1-9-39)23(19-35)31(41)45-15-13-43-11-12-44-14-16-46-32(42)24(20-36)30-38(8-2-10-40)26-6-4-22(34)18-28(26)48-30/h3-6,17-18,39-40H,1-2,7-16H2/b29-23-,30-24-.
What are the key properties of 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate?
2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate has a molecular weight of 735.67 g/mol, XLogP of 4.87, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 70946571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).