butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate

C25H20N2O3S — CID 50885648

IUPACbutyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4s3)o2)c1
InChIInChI=1S/C25H20N2O3S/c1-2-3-13-29-25(28)18-8-6-7-17(14-18)22-12-11-20(30-22)15-19(16-26)24-27-21-9-4-5-10-23(21)31-24/h4-12,14-15H,2-3,13H2,1H3/b19-15-
InChIKeyPNHLARHNKRTQJY-CYVLTUHYSA-N
MW428.51 g/mol
LogP6.58
Rot. Bonds7

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

butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 50885648) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID50885648
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Namebutyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4s3)o2)c1
InChIInChI=1S/C25H20N2O3S/c1-2-3-13-29-25(28)18-8-6-7-17(14-18)22-12-11-20(30-22)15-19(16-26)24-27-21-9-4-5-10-23(21)31-24/h4-12,14-15H,2-3,13H2,1H3/b19-15-
InChIKeyPNHLARHNKRTQJY-CYVLTUHYSA-N
XLogP6.58
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate with MolForge

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Related Compounds

propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate
CID 50884577
ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 3827630
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50886930
ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6128655
2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 3542321
ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 2974830
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methoxybenzoate
CID 4637256

Frequently Asked Questions

What is the IUPAC name of butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 50885648) is butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate is CCCCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4s3)o2)c1.
What is the InChIKey of butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is PNHLARHNKRTQJY-CYVLTUHYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-2-3-13-29-25(28)18-8-6-7-17(14-18)22-12-11-20(30-22)15-19(16-26)24-27-21-9-4-5-10-23(21)31-24/h4-12,14-15H,2-3,13H2,1H3/b19-15-.
What are the key properties of butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 428.51 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 50885648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).