2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine

C21H20N4OS — CID 136503346

IUPAC2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine
SMILESc1ccc2c(c1)CCC2/N=C1/Nc2ccc(NCc3nccs3)cc2CO1
InChIInChI=1S/C21H20N4OS/c1-2-4-17-14(3-1)5-7-19(17)25-21-24-18-8-6-16(11-15(18)13-26-21)23-12-20-22-9-10-27-20/h1-4,6,8-11,19,23H,5,7,12-13H2,(H,24,25)
InChIKeyQHRPZZWSJYICGT-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.74
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine

2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine (PubChem CID 136503346) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine
PubChem CID136503346
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine
SMILESc1ccc2c(c1)CCC2/N=C1/Nc2ccc(NCc3nccs3)cc2CO1
InChIInChI=1S/C21H20N4OS/c1-2-4-17-14(3-1)5-7-19(17)25-21-24-18-8-6-16(11-15(18)13-26-21)23-12-20-22-9-10-27-20/h1-4,6,8-11,19,23H,5,7,12-13H2,(H,24,25)
InChIKeyQHRPZZWSJYICGT-UHFFFAOYSA-N
XLogP4.74
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine (CID 136503346) is 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine is c1ccc2c(c1)CCC2/N=C1/Nc2ccc(NCc3nccs3)cc2CO1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine?
The InChIKey is QHRPZZWSJYICGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-2-4-17-14(3-1)5-7-19(17)25-21-24-18-8-6-16(11-15(18)13-26-21)23-12-20-22-9-10-27-20/h1-4,6,8-11,19,23H,5,7,12-13H2,(H,24,25).
What are the key properties of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine?
2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine has a molecular weight of 376.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3,1-benzoxazin-6-amine is sourced from PubChem (CID 136503346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).