4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile

C20H16N2O4S — CID 11545378

IUPAC4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C20H16N2O4S/c1-11-8-12(10-21)2-5-16(11)26-13-3-4-14-15(6-7-25-17(14)9-13)18-19(23)22-20(24)27-18/h2-5,8-9,15,18H,6-7H2,1H3,(H,22,23,24)/t15-,18?/m1/s1
InChIKeyMVHSHFMGMFQNQF-NNJIEVJOSA-N
MW380.43 g/mol
LogP3.88
Rot. Bonds3

About 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile

4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile (PubChem CID 11545378) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile
PubChem CID11545378
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C20H16N2O4S/c1-11-8-12(10-21)2-5-16(11)26-13-3-4-14-15(6-7-25-17(14)9-13)18-19(23)22-20(24)27-18/h2-5,8-9,15,18H,6-7H2,1H3,(H,22,23,24)/t15-,18?/m1/s1
InChIKeyMVHSHFMGMFQNQF-NNJIEVJOSA-N
XLogP3.88
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile
CID 11610295
4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile
CID 11604078
5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione
CID 160816561
5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
CID 11718420
trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid
CID 71157653
5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 11596862
4-[[(9R)-9-(2,4-dioxo-1,3-thiazolidin-5-yl)-2-oxatricyclo[8.1.1.03,8]dodeca-3(8),4,6-trien-5-yl]oxy]naphthalene-1-carbonitrile
CID 46852718
4-[4-[[(5R)-2,4-dioxo-1,3-oxazolidin-5-yl]methyl]-3-ethylphenoxy]-3-methylbenzonitrile
CID 70976414
2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 143665461
5-[(7R)-3-(4-fluoro-2-methylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-1,3-thiazolidine-2,4-dione
CID 11552203
5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
CID 58005447
5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
CID 11704611

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile?
The IUPAC name of 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile (CID 11545378) is 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.
What is the InChIKey of 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile?
The InChIKey is MVHSHFMGMFQNQF-NNJIEVJOSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-11-8-12(10-21)2-5-16(11)26-13-3-4-14-15(6-7-25-17(14)9-13)18-19(23)22-20(24)27-18/h2-5,8-9,15,18H,6-7H2,1H3,(H,22,23,24)/t15-,18?/m1/s1.
What are the key properties of 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile?
4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile has a molecular weight of 380.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile is sourced from PubChem (CID 11545378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).