(Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide

C20H18N4O3S — CID 135455156

IUPAC(Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)C(/N=N/c3ccccc3)=C(\C)O)n2)cc1
InChIInChI=1S/C20H18N4O3S/c1-13(25)18(24-23-15-6-4-3-5-7-15)19(26)22-20-21-17(12-28-20)14-8-10-16(27-2)11-9-14/h3-12,25H,1-2H3,(H,21,22,26)/b18-13-,24-23+
InChIKeyPISKIXBGEPOKEL-XJZMRWCRSA-N
MW394.46 g/mol
LogP5.33
Rot. Bonds6

About (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide

(Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide (PubChem CID 135455156) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide
PubChem CID135455156
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)C(/N=N/c3ccccc3)=C(\C)O)n2)cc1
InChIInChI=1S/C20H18N4O3S/c1-13(25)18(24-23-15-6-4-3-5-7-15)19(26)22-20-21-17(12-28-20)14-8-10-16(27-2)11-9-14/h3-12,25H,1-2H3,(H,21,22,26)/b18-13-,24-23+
InChIKeyPISKIXBGEPOKEL-XJZMRWCRSA-N
XLogP5.33
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide?
The IUPAC name of (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide (CID 135455156) is (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide.
What is the SMILES notation for (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide?
The canonical SMILES for (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide is COc1ccc(-c2csc(NC(=O)C(/N=N/c3ccccc3)=C(\C)O)n2)cc1.
What is the InChIKey of (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide?
The InChIKey is PISKIXBGEPOKEL-XJZMRWCRSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13(25)18(24-23-15-6-4-3-5-7-15)19(26)22-20-21-17(12-28-20)14-8-10-16(27-2)11-9-14/h3-12,25H,1-2H3,(H,21,22,26)/b18-13-,24-23+.
What are the key properties of (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide?
(Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide has a molecular weight of 394.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyldiazenylbut-2-enamide is sourced from PubChem (CID 135455156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).