(E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

C18H16N6O3S2 — CID 17383717

IUPAC(E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1nn(C)cc1/C=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H16N6O3S2/c1-12-14(11-24(2)22-12)9-13(10-19)17(25)21-15-3-5-16(6-4-15)29(26,27)23-18-20-7-8-28-18/h3-9,11H,1-2H3,(H,20,23)(H,21,25)/b13-9+
InChIKeyNJTIJUVXUAXINU-UKTHLTGXSA-N
MW428.50 g/mol
LogP2.53
Rot. Bonds6

About (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 17383717) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID17383717
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name(E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1nn(C)cc1/C=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H16N6O3S2/c1-12-14(11-24(2)22-12)9-13(10-19)17(25)21-15-3-5-16(6-4-15)29(26,27)23-18-20-7-8-28-18/h3-9,11H,1-2H3,(H,20,23)(H,21,25)/b13-9+
InChIKeyNJTIJUVXUAXINU-UKTHLTGXSA-N
XLogP2.53
TPSA129.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 17383717) is (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is Cc1nn(C)cc1/C=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is NJTIJUVXUAXINU-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-12-14(11-24(2)22-12)9-13(10-19)17(25)21-15-3-5-16(6-4-15)29(26,27)23-18-20-7-8-28-18/h3-9,11H,1-2H3,(H,20,23)(H,21,25)/b13-9+.
What are the key properties of (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 428.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 17383717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).