[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate

C26H21N3O5S — CID 6176374

IUPAC[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2nc3cc(C)c(C)cc3s2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C26H21N3O5S/c1-4-32-22-13-17(7-8-20(22)34-25(31)21-6-5-9-33-21)12-18(14-27)24(30)29-26-28-19-10-15(2)16(3)11-23(19)35-26/h5-13H,4H2,1-3H3,(H,28,29,30)/b18-12+
InChIKeyVZGOPWXJURVBMY-LDADJPATSA-N
MW487.54 g/mol
LogP5.67
Rot. Bonds7

About [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate

[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate (PubChem CID 6176374) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
PubChem CID6176374
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2nc3cc(C)c(C)cc3s2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C26H21N3O5S/c1-4-32-22-13-17(7-8-20(22)34-25(31)21-6-5-9-33-21)12-18(14-27)24(30)29-26-28-19-10-15(2)16(3)11-23(19)35-26/h5-13H,4H2,1-3H3,(H,28,29,30)/b18-12+
InChIKeyVZGOPWXJURVBMY-LDADJPATSA-N
XLogP5.67
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate with MolForge

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Related Compounds

[4-[(Z)-2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 170916839
[4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 171331955
[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 170911547
[4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 170910899
(E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6176259
[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 171331844
2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3932574
[4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate
CID 170913390
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 3974430
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate
CID 19196281
(2-ethoxy-4-formylphenyl) furan-2-carboxylate
CID 672303

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate (CID 6176374) is [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate is CCOc1cc(/C=C(\C#N)C(=O)Nc2nc3cc(C)c(C)cc3s2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The InChIKey is VZGOPWXJURVBMY-LDADJPATSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-4-32-22-13-17(7-8-20(22)34-25(31)21-6-5-9-33-21)12-18(14-27)24(30)29-26-28-19-10-15(2)16(3)11-23(19)35-26/h5-13H,4H2,1-3H3,(H,28,29,30)/b18-12+.
What are the key properties of [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate has a molecular weight of 487.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 6176374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).