6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

About 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23941517) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name	6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID	23941517
Molecular Formula	C31H31N5O3S
Molecular Weight	553.69 g/mol
Exact Mass	553.21
IUPAC Name	6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILES	CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(C)c1C)c1ccc(N2CCOCC2)cc1
InChI	InChI=1S/C31H31N5O3S/c1-20-5-4-6-26(21(20)2)33-31-36(28(19-40-31)24-9-12-29-27(17-24)32-30(37)18-39-29)34-22(3)23-7-10-25(11-8-23)35-13-15-38-16-14-35/h4-12,17,19H,13-16,18H2,1-3H3,(H,32,37)/b33-31-,34-22?
InChIKey	KARFLIPFTHCXPJ-ZTWSIJTCSA-N
XLogP	5.51
TPSA	80.45 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23941517) is 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(C)c1C)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is KARFLIPFTHCXPJ-ZTWSIJTCSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-20-5-4-6-26(21(20)2)33-31-36(28(19-40-31)24-9-12-29-27(17-24)32-30(37)18-39-29)34-22(3)23-7-10-25(11-8-23)35-13-15-38-16-14-35/h4-12,17,19H,13-16,18H2,1-3H3,(H,32,37)/b33-31-,34-22?.

What are the key properties of 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 553.69 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,3-dimethylphenyl)imino-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23941517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).