N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide

C21H20N4O3S — CID 6906939

IUPACN-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide
SMILESC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-14(26)24-17-6-3-15(4-7-17)12-23-25-18(13-29-21(25)22-2)16-5-8-19-20(11-16)28-10-9-27-19/h3-8,11-13H,9-10H2,1-2H3,(H,24,26)/b22-21-,23-12+
InChIKeyOXODYWALLZQNRZ-SLZNNVPFSA-N
MW408.48 g/mol
LogP3.36
Rot. Bonds4

About N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide

N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide (PubChem CID 6906939) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide
PubChem CID6906939
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide
SMILESC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-14(26)24-17-6-3-15(4-7-17)12-23-25-18(13-29-21(25)22-2)16-5-8-19-20(11-16)28-10-9-27-19/h3-8,11-13H,9-10H2,1-2H3,(H,24,26)/b22-21-,23-12+
InChIKeyOXODYWALLZQNRZ-SLZNNVPFSA-N
XLogP3.36
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide (CID 6906939) is N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide is C/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide?
The InChIKey is OXODYWALLZQNRZ-SLZNNVPFSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14(26)24-17-6-3-15(4-7-17)12-23-25-18(13-29-21(25)22-2)16-5-8-19-20(11-16)28-10-9-27-19/h3-8,11-13H,9-10H2,1-2H3,(H,24,26)/b22-21-,23-12+.
What are the key properties of N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide?
N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide has a molecular weight of 408.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenyl]acetamide is sourced from PubChem (CID 6906939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).