N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide

C19H18ClN7OS — CID 6442053

IUPACN-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(C/C=C/Cl)CCC#N)ccc1/N=N/c1snc(C)c1C#N
InChIInChI=1S/C19H18ClN7OS/c1-13-16(12-22)19(29-26-13)25-24-17-6-5-15(11-18(17)23-14(2)28)27(9-3-7-20)10-4-8-21/h3,5-7,11H,4,9-10H2,1-2H3,(H,23,28)/b7-3+,25-24+
InChIKeyUBXBMURPXHEFSZ-BVLZOJQJSA-N
MW427.92 g/mol
LogP5.17
Rot. Bonds8

About N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide

N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide (PubChem CID 6442053) has the molecular formula C19H18ClN7OS and a molecular weight of 427.92 g/mol. Its IUPAC name is N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
PubChem CID6442053
Molecular FormulaC19H18ClN7OS
Molecular Weight427.92 g/mol
Exact Mass427.10
IUPAC NameN-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(C/C=C/Cl)CCC#N)ccc1/N=N/c1snc(C)c1C#N
InChIInChI=1S/C19H18ClN7OS/c1-13-16(12-22)19(29-26-13)25-24-17-6-5-15(11-18(17)23-14(2)28)27(9-3-7-20)10-4-8-21/h3,5-7,11H,4,9-10H2,1-2H3,(H,23,28)/b7-3+,25-24+
InChIKeyUBXBMURPXHEFSZ-BVLZOJQJSA-N
XLogP5.17
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.92
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide (CID 6442053) is N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide is CC(=O)Nc1cc(N(C/C=C/Cl)CCC#N)ccc1/N=N/c1snc(C)c1C#N.
What is the InChIKey of N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The InChIKey is UBXBMURPXHEFSZ-BVLZOJQJSA-N. The full InChI is InChI=1S/C19H18ClN7OS/c1-13-16(12-22)19(29-26-13)25-24-17-6-5-15(11-18(17)23-14(2)28)27(9-3-7-20)10-4-8-21/h3,5-7,11H,4,9-10H2,1-2H3,(H,23,28)/b7-3+,25-24+.
What are the key properties of N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide has a molecular weight of 427.92 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(E)-3-chloroprop-2-enyl]-(2-cyanoethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 6442053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).