6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H23N3O4S — CID 2645606

IUPAC6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1C[C@H]1CCCO1
InChIInChI=1S/C23H23N3O4S/c1-28-20-7-3-2-6-17(20)25-23-26(12-16-5-4-10-29-16)19(14-31-23)15-8-9-21-18(11-15)24-22(27)13-30-21/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3,(H,24,27)/b25-23-/t16-/m1/s1
InChIKeyXTOAWMVAZOOIGP-IEQXMEILSA-N
MW437.52 g/mol
LogP3.97
Rot. Bonds5

About 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2645606) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2645606
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1C[C@H]1CCCO1
InChIInChI=1S/C23H23N3O4S/c1-28-20-7-3-2-6-17(20)25-23-26(12-16-5-4-10-29-16)19(14-31-23)15-8-9-21-18(11-15)24-22(27)13-30-21/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3,(H,24,27)/b25-23-/t16-/m1/s1
InChIKeyXTOAWMVAZOOIGP-IEQXMEILSA-N
XLogP3.97
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)-4-phenyl-1,3-thiazol-2-imine
CID 23796102
N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 4969245
6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23907076
6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23797776
6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 6030525
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 23799143
6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23908657
6-[3-(cyclopentylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966223
4-(6-methoxynaphthalen-2-yl)-3-(oxolan-2-ylmethyl)-N-phenyl-1,3-thiazol-2-imine
CID 23761409
6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732729
6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23940913
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2645606) is 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1C[C@H]1CCCO1.
What is the InChIKey of 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XTOAWMVAZOOIGP-IEQXMEILSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-28-20-7-3-2-6-17(20)25-23-26(12-16-5-4-10-29-16)19(14-31-23)15-8-9-21-18(11-15)24-22(27)13-30-21/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3,(H,24,27)/b25-23-/t16-/m1/s1.
What are the key properties of 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 437.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2645606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).