2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile

C19H18N4O3S — CID 89033399

IUPAC2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile
SMILESCc1ccc(N2[C@@H](c3cccc(OCC#N)c3)CN(CC#N)S2(=O)=O)cc1
InChIInChI=1S/C19H18N4O3S/c1-15-5-7-17(8-6-15)23-19(14-22(11-9-20)27(23,24)25)16-3-2-4-18(13-16)26-12-10-21/h2-8,13,19H,11-12,14H2,1H3/t19-/m1/s1
InChIKeyCRYLVEZGMFYIAG-LJQANCHMSA-N
MW382.45 g/mol
LogP2.53
Rot. Bonds5

About 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile

2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile (PubChem CID 89033399) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile
PubChem CID89033399
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile
SMILESCc1ccc(N2[C@@H](c3cccc(OCC#N)c3)CN(CC#N)S2(=O)=O)cc1
InChIInChI=1S/C19H18N4O3S/c1-15-5-7-17(8-6-15)23-19(14-22(11-9-20)27(23,24)25)16-3-2-4-18(13-16)26-12-10-21/h2-8,13,19H,11-12,14H2,1H3/t19-/m1/s1
InChIKeyCRYLVEZGMFYIAG-LJQANCHMSA-N
XLogP2.53
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 59485684
2-[3-[(2R)-1-(4-chlorophenyl)-5-oxopyrrolidin-2-yl]phenoxy]acetonitrile
CID 59485674
3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide
CID 59485804
methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate
CID 59485635
(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid
CID 141210116
(3S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 59486037
2-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 68704435
2-(3-methoxyphenoxy)acetonitrile
CID 11041031
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile
CID 60975511
2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
CID 43761084
2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
CID 43721247

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile?
The IUPAC name of 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile (CID 89033399) is 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile is Cc1ccc(N2[C@@H](c3cccc(OCC#N)c3)CN(CC#N)S2(=O)=O)cc1.
What is the InChIKey of 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile?
The InChIKey is CRYLVEZGMFYIAG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-15-5-7-17(8-6-15)23-19(14-22(11-9-20)27(23,24)25)16-3-2-4-18(13-16)26-12-10-21/h2-8,13,19H,11-12,14H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile?
2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile has a molecular weight of 382.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile is sourced from PubChem (CID 89033399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).