ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate

C21H23ClN6O3S — CID 101136112

IUPACethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1sc(/N=N/c2ccc(N(CC)CC)cc2NC(C)=O)nc1Cl
InChIInChI=1S/C21H23ClN6O3S/c1-5-28(6-2)15-8-9-16(17(11-15)24-13(4)29)26-27-21-25-19(22)18(32-21)10-14(12-23)20(30)31-7-3/h8-11H,5-7H2,1-4H3,(H,24,29)/b14-10+,27-26+
InChIKeyYKVONKFGZNJRRK-PZURFKBJSA-N
MW474.97 g/mol
LogP5.49
Rot. Bonds9

About ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate (PubChem CID 101136112) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
PubChem CID101136112
Molecular FormulaC21H23ClN6O3S
Molecular Weight474.97 g/mol
Exact Mass474.12
IUPAC Nameethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1sc(/N=N/c2ccc(N(CC)CC)cc2NC(C)=O)nc1Cl
InChIInChI=1S/C21H23ClN6O3S/c1-5-28(6-2)15-8-9-16(17(11-15)24-13(4)29)26-27-21-25-19(22)18(32-21)10-14(12-23)20(30)31-7-3/h8-11H,5-7H2,1-4H3,(H,24,29)/b14-10+,27-26+
InChIKeyYKVONKFGZNJRRK-PZURFKBJSA-N
XLogP5.49
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
CID 177436735
methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
CID 90068618
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
CID 3019660
N-[2-[[3-(1-aminoethenyl)-4-cyano-1-ethylpyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
CID 59703116
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]pentanamide
CID 89099976
ethyl (E)-3-(2-chloro-7-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865889
N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
CID 89321861
N-[5-(diethylamino)-2-[(4,6-dimethyl-1,3,5-triazin-2-yl)diazenyl]phenyl]benzamide
CID 59943104
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 59197134
ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865890

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate (CID 101136112) is ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1sc(/N=N/c2ccc(N(CC)CC)cc2NC(C)=O)nc1Cl.
What is the InChIKey of ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The InChIKey is YKVONKFGZNJRRK-PZURFKBJSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-5-28(6-2)15-8-9-16(17(11-15)24-13(4)29)26-27-21-25-19(22)18(32-21)10-14(12-23)20(30)31-7-3/h8-11H,5-7H2,1-4H3,(H,24,29)/b14-10+,27-26+.
What are the key properties of ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate has a molecular weight of 474.97 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 101136112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).