2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate

C22H23N5O4S — CID 19777608

IUPAC2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(/N=N/c2snc(C)c2C#N)c(C)c1
InChIInChI=1S/C22H23N5O4S/c1-5-20(28)30-11-9-27(10-12-31-21(29)6-2)17-7-8-19(15(3)13-17)24-25-22-18(14-23)16(4)26-32-22/h5-8,13H,1-2,9-12H2,3-4H3/b25-24+
InChIKeyZIEHRBLDWMVJEY-OCOZRVBESA-N
MW453.52 g/mol
LogP4.31
Rot. Bonds11

About 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate

2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate (PubChem CID 19777608) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
PubChem CID19777608
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(/N=N/c2snc(C)c2C#N)c(C)c1
InChIInChI=1S/C22H23N5O4S/c1-5-20(28)30-11-9-27(10-12-31-21(29)6-2)17-7-8-19(15(3)13-17)24-25-22-18(14-23)16(4)26-32-22/h5-8,13H,1-2,9-12H2,3-4H3/b25-24+
InChIKeyZIEHRBLDWMVJEY-OCOZRVBESA-N
XLogP4.31
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate (CID 19777608) is 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate is C=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(/N=N/c2snc(C)c2C#N)c(C)c1.
What is the InChIKey of 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate?
The InChIKey is ZIEHRBLDWMVJEY-OCOZRVBESA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-5-20(28)30-11-9-27(10-12-31-21(29)6-2)17-7-8-19(15(3)13-17)24-25-22-18(14-23)16(4)26-32-22/h5-8,13H,1-2,9-12H2,3-4H3/b25-24+.
What are the key properties of 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate?
2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate has a molecular weight of 453.52 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-3-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate is sourced from PubChem (CID 19777608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).