2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate

C25H25N7O5S — CID 90456989

IUPAC2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C)(C)C(=O)OCCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C25H25N7O5S/c1-4-22(33)28-25(2,3)23(34)37-15-14-31(13-5-12-26)18-8-6-17(7-9-18)29-30-24-27-20-11-10-19(32(35)36)16-21(20)38-24/h4,6-11,16H,1,5,13-15H2,2-3H3,(H,28,33)/b30-29+
InChIKeyNQFARXGZWZGUFV-QVIHXGFCSA-N
MW535.59 g/mol
LogP4.96
Rot. Bonds12

About 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate

2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate (PubChem CID 90456989) has the molecular formula C25H25N7O5S and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Name2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate
PubChem CID90456989
Molecular FormulaC25H25N7O5S
Molecular Weight535.59 g/mol
Exact Mass535.16
IUPAC Name2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C)(C)C(=O)OCCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C25H25N7O5S/c1-4-22(33)28-25(2,3)23(34)37-15-14-31(13-5-12-26)18-8-6-17(7-9-18)29-30-24-27-20-11-10-19(32(35)36)16-21(20)38-24/h4,6-11,16H,1,5,13-15H2,2-3H3,(H,28,33)/b30-29+
InChIKeyNQFARXGZWZGUFV-QVIHXGFCSA-N
XLogP4.96
TPSA163.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
CID 10114905
2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
CID 3089599
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295
3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 165342846
2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate
CID 135225068
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708
1-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanone
CID 155455617
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The IUPAC name of 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate (CID 90456989) is 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate is C=CC(=O)NC(C)(C)C(=O)OCCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The InChIKey is NQFARXGZWZGUFV-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H25N7O5S/c1-4-22(33)28-25(2,3)23(34)37-15-14-31(13-5-12-26)18-8-6-17(7-9-18)29-30-24-27-20-11-10-19(32(35)36)16-21(20)38-24/h4,6-11,16H,1,5,13-15H2,2-3H3,(H,28,33)/b30-29+.
What are the key properties of 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate?
2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate has a molecular weight of 535.59 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 90456989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).