4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine

C20H20N2O4S2 — CID 158865591

IUPAC4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILESCCOc1cccc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)c1
InChIInChI=1S/C20H20N2O4S2/c1-2-25-16-5-3-4-15(12-16)22-9-10-26-19-13-17(6-7-18(19)22)28(23,24)14-20-21-8-11-27-20/h3-8,11-13H,2,9-10,14H2,1H3
InChIKeyJBEODXYJNQHFQT-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.05
Rot. Bonds6

About 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine

4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 158865591) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID158865591
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILESCCOc1cccc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)c1
InChIInChI=1S/C20H20N2O4S2/c1-2-25-16-5-3-4-15(12-16)22-9-10-26-19-13-17(6-7-18(19)22)28(23,24)14-20-21-8-11-27-20/h3-8,11-13H,2,9-10,14H2,1H3
InChIKeyJBEODXYJNQHFQT-UHFFFAOYSA-N
XLogP4.05
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 161210333
N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline
CID 158199260
4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158670556
4-(3-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 162147027
4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 159927665
4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711912
3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol
CID 158383770
2-phenoxy-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 58182309
6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 58182290
4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 159966457
(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58238319
4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 123291780

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (CID 158865591) is 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is CCOc1cccc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JBEODXYJNQHFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-2-25-16-5-3-4-15(12-16)22-9-10-26-19-13-17(6-7-18(19)22)28(23,24)14-20-21-8-11-27-20/h3-8,11-13H,2,9-10,14H2,1H3.
What are the key properties of 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 416.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158865591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).