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

C19H18N2O4S2 — CID 161210333

IUPAC4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cccc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)c1
InChIInChI=1S/C19H18N2O4S2/c1-24-15-4-2-3-14(11-15)21-8-9-25-18-12-16(5-6-17(18)21)27(22,23)13-19-20-7-10-26-19/h2-7,10-12H,8-9,13H2,1H3
InChIKeyUWDMZVGDAXSGQT-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.66
Rot. Bonds5

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

4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 161210333) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID161210333
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cccc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)c1
InChIInChI=1S/C19H18N2O4S2/c1-24-15-4-2-3-14(11-15)21-8-9-25-18-12-16(5-6-17(18)21)27(22,23)13-19-20-7-10-26-19/h2-7,10-12H,8-9,13H2,1H3
InChIKeyUWDMZVGDAXSGQT-UHFFFAOYSA-N
XLogP3.66
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158865591
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
2-phenoxy-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 58182309
7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine
CID 155099995
6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 58182290
(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
1-(3-methoxyphenyl)-4,5-dihydroimidazole-2-carbaldehyde
CID 174908697

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (CID 161210333) is 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is COc1cccc(N2CCOc3cc(S(=O)(=O)Cc4nccs4)ccc32)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is UWDMZVGDAXSGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-24-15-4-2-3-14(11-15)21-8-9-25-18-12-16(5-6-17(18)21)27(22,23)13-19-20-7-10-26-19/h2-7,10-12H,8-9,13H2,1H3.
What are the key properties of 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 402.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 161210333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).