(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane

C22H23NO5S — CID 159613387

IUPAC(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)OC[C@@H](C(=O)O)C2.S
InChIInChI=1S/C22H21NO5.H2S/c1-14-19(23-21(28-14)15-5-3-2-4-6-15)9-10-26-18-8-7-16-11-17(22(24)25)13-27-20(16)12-18;/h2-8,12,17H,9-11,13H2,1H3,(H,24,25);1H2/t17-;/m0./s1
InChIKeyMMZIRMJKIKTZDF-LMOVPXPDSA-N
MW413.50 g/mol
LogP4.02
Rot. Bonds6

About (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane

(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane (PubChem CID 159613387) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane.

Molecular Properties

Compound Name(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane
PubChem CID159613387
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)OC[C@@H](C(=O)O)C2.S
InChIInChI=1S/C22H21NO5.H2S/c1-14-19(23-21(28-14)15-5-3-2-4-6-15)9-10-26-18-8-7-16-11-17(22(24)25)13-27-20(16)12-18;/h2-8,12,17H,9-11,13H2,1H3,(H,24,25);1H2/t17-;/m0./s1
InChIKeyMMZIRMJKIKTZDF-LMOVPXPDSA-N
XLogP4.02
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 11669684
1-[(3R)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromen-3-yl]ethanone
CID 59832108
7-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-N-methylsulfonyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 69279617
2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 69279615
methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 25148014
(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10111117
ethyl 2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 142856087
N-(benzenesulfonyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxamide;7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;bis(7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid);7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-N-methylsulfonyl-3,4-dihydro-2H-chromene-3-carboxamide;7-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 157483494
(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 21134026
2-[2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10091852
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
2-benzoyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505234

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane?
The IUPAC name of (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane (CID 159613387) is (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane.
What is the SMILES notation for (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane?
The canonical SMILES for (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane is Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)OC[C@@H](C(=O)O)C2.S.
What is the InChIKey of (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane?
The InChIKey is MMZIRMJKIKTZDF-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H21NO5.H2S/c1-14-19(23-21(28-14)15-5-3-2-4-6-15)9-10-26-18-8-7-16-11-17(22(24)25)13-27-20(16)12-18;/h2-8,12,17H,9-11,13H2,1H3,(H,24,25);1H2/t17-;/m0./s1.
What are the key properties of (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane?
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane has a molecular weight of 413.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane is sourced from PubChem (CID 159613387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).