propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate

C24H17ClN2O3S — CID 50884577

IUPACpropyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate
SMILESCCCOC(=O)c1cc(-c2ccc(/C=C(/C#N)c3nc4ccccc4s3)o2)ccc1Cl
InChIInChI=1S/C24H17ClN2O3S/c1-2-11-29-24(28)18-13-15(7-9-19(18)25)21-10-8-17(30-21)12-16(14-26)23-27-20-5-3-4-6-22(20)31-23/h3-10,12-13H,2,11H2,1H3/b16-12-
InChIKeyMLQVKOXHKIBHMV-VBKFSLOCSA-N
MW448.93 g/mol
LogP6.84
Rot. Bonds6

About propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate

propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 50884577) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namepropyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate
PubChem CID50884577
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Namepropyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate
SMILESCCCOC(=O)c1cc(-c2ccc(/C=C(/C#N)c3nc4ccccc4s3)o2)ccc1Cl
InChIInChI=1S/C24H17ClN2O3S/c1-2-11-29-24(28)18-13-15(7-9-19(18)25)21-10-8-17(30-21)12-16(14-26)23-27-20-5-3-4-6-22(20)31-23/h3-10,12-13H,2,11H2,1H3/b16-12-
InChIKeyMLQVKOXHKIBHMV-VBKFSLOCSA-N
XLogP6.84
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate (CID 50884577) is propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate is CCCOC(=O)c1cc(-c2ccc(/C=C(/C#N)c3nc4ccccc4s3)o2)ccc1Cl.
What is the InChIKey of propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is MLQVKOXHKIBHMV-VBKFSLOCSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-2-11-29-24(28)18-13-15(7-9-19(18)25)21-10-8-17(30-21)12-16(14-26)23-27-20-5-3-4-6-22(20)31-23/h3-10,12-13H,2,11H2,1H3/b16-12-.
What are the key properties of propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate?
propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 448.93 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 50884577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).