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

C19H14FN3O3S2 — CID 159927665

IUPAC4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILES[C-]#[N+]c1ccc(F)cc1N1CCOc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C19H14FN3O3S2/c1-21-15-4-2-13(20)10-17(15)23-7-8-26-18-11-14(3-5-16(18)23)28(24,25)12-19-22-6-9-27-19/h2-6,9-11H,7-8,12H2
InChIKeyNZFQDEDZDACEAE-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.34
Rot. Bonds4

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

4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 159927665) has the molecular formula C19H14FN3O3S2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID159927665
Molecular FormulaC19H14FN3O3S2
Molecular Weight415.47 g/mol
Exact Mass415.05
IUPAC Name4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILES[C-]#[N+]c1ccc(F)cc1N1CCOc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C19H14FN3O3S2/c1-21-15-4-2-13(20)10-17(15)23-7-8-26-18-11-14(3-5-16(18)23)28(24,25)12-19-22-6-9-27-19/h2-6,9-11H,7-8,12H2
InChIKeyNZFQDEDZDACEAE-UHFFFAOYSA-N
XLogP4.34
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158865591
4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 161210333
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
4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 159966457
(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 58182325
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
[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58182297
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-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (CID 159927665) is 4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is [C-]#[N+]c1ccc(F)cc1N1CCOc2cc(S(=O)(=O)Cc3nccs3)ccc21.
What is the InChIKey of 4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is NZFQDEDZDACEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S2/c1-21-15-4-2-13(20)10-17(15)23-7-8-26-18-11-14(3-5-16(18)23)28(24,25)12-19-22-6-9-27-19/h2-6,9-11H,7-8,12H2.
What are the key properties of 4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 415.47 g/mol, XLogP of 4.34, 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-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159927665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).