4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine

C19H17FN2O3S2 — CID 158670556

IUPAC4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(F)cc1N1CCOc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C19H17FN2O3S2/c1-13-2-3-14(20)10-17(13)22-7-8-25-18-11-15(4-5-16(18)22)27(23,24)12-19-21-6-9-26-19/h2-6,9-11H,7-8,12H2,1H3
InChIKeyIDWZGDFKXMIGFY-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.10
Rot. Bonds4

About 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine

4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 158670556) has the molecular formula C19H17FN2O3S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID158670556
Molecular FormulaC19H17FN2O3S2
Molecular Weight404.49 g/mol
Exact Mass404.07
IUPAC Name4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(F)cc1N1CCOc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C19H17FN2O3S2/c1-13-2-3-14(20)10-17(13)22-7-8-25-18-11-15(4-5-16(18)22)27(23,24)12-19-21-6-9-26-19/h2-6,9-11H,7-8,12H2,1H3
InChIKeyIDWZGDFKXMIGFY-UHFFFAOYSA-N
XLogP4.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 159927665
N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline
CID 158199260
4-(3-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 162147027
4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 161210333
4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158865591
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
(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 58182325
4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 159966457
4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 123291780
6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 58182290
N-(4-fluorophenyl)sulfonyl-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 158951404
4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711912

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (CID 158670556) is 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is Cc1ccc(F)cc1N1CCOc2cc(S(=O)(=O)Cc3nccs3)ccc21.
What is the InChIKey of 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is IDWZGDFKXMIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S2/c1-13-2-3-14(20)10-17(13)22-7-8-25-18-11-15(4-5-16(18)22)27(23,24)12-19-21-6-9-26-19/h2-6,9-11H,7-8,12H2,1H3.
What are the key properties of 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 404.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158670556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).