2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide

C21H20N4O3S — CID 6218804

IUPAC2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
SMILESC=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1ccc(OC)cc1
InChIInChI=1S/C21H20N4O3S/c1-3-10-23-21-25(24-12-14-4-7-16(28-2)8-5-14)18(13-29-21)15-6-9-19(26)17(11-15)20(22)27/h3-9,11-13,26H,1,10H2,2H3,(H2,22,27)/b23-21-,24-12-
InChIKeyQQEGBOOHBRWIPL-LNAOZLHISA-N
MW408.48 g/mol
LogP3.00
Rot. Bonds7

About 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide

2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide (PubChem CID 6218804) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
PubChem CID6218804
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
SMILESC=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1ccc(OC)cc1
InChIInChI=1S/C21H20N4O3S/c1-3-10-23-21-25(24-12-14-4-7-16(28-2)8-5-14)18(13-29-21)15-6-9-19(26)17(11-15)20(22)27/h3-9,11-13,26H,1,10H2,2H3,(H2,22,27)/b23-21-,24-12-
InChIKeyQQEGBOOHBRWIPL-LNAOZLHISA-N
XLogP3.00
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide?
The IUPAC name of 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide (CID 6218804) is 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide is C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1ccc(OC)cc1.
What is the InChIKey of 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide?
The InChIKey is QQEGBOOHBRWIPL-LNAOZLHISA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-10-23-21-25(24-12-14-4-7-16(28-2)8-5-14)18(13-29-21)15-6-9-19(26)17(11-15)20(22)27/h3-9,11-13,26H,1,10H2,2H3,(H2,22,27)/b23-21-,24-12-.
What are the key properties of 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide?
2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 6218804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).