(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide

C17H16ClN3O3S — CID 59485684

IUPAC(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
SMILES[C-]#[N+]CN1C[C@H](c2cccc(OC)c2)N(c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C17H16ClN3O3S/c1-19-12-20-11-17(13-4-3-5-16(10-13)24-2)21(25(20,22)23)15-8-6-14(18)7-9-15/h3-10,17H,11-12H2,2H3/t17-/m1/s1
InChIKeyMOORNKQDMSXESM-QGZVFWFLSA-N
MW377.85 g/mol
LogP3.33
Rot. Bonds4

About (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide

(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 59485684) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID59485684
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
SMILES[C-]#[N+]CN1C[C@H](c2cccc(OC)c2)N(c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C17H16ClN3O3S/c1-19-12-20-11-17(13-4-3-5-16(10-13)24-2)21(25(20,22)23)15-8-6-14(18)7-9-15/h3-10,17H,11-12H2,2H3/t17-/m1/s1
InChIKeyMOORNKQDMSXESM-QGZVFWFLSA-N
XLogP3.33
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile
CID 89033399
3-(4-chlorophenyl)-4-[3-(4-methoxyphenoxy)phenyl]-1-(2-methylsulfonylethyl)imidazolidin-2-one
CID 59485762
2-[(4-chlorophenyl)methyl]-6-[(3-methoxyphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 53003763
(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554619
(4R)-1-(4-chlorophenyl)-4-(3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833239
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
(1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 950519

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide (CID 59485684) is (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide is [C-]#[N+]CN1C[C@H](c2cccc(OC)c2)N(c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is MOORNKQDMSXESM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-19-12-20-11-17(13-4-3-5-16(10-13)24-2)21(25(20,22)23)15-8-6-14(18)7-9-15/h3-10,17H,11-12H2,2H3/t17-/m1/s1.
What are the key properties of (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide?
(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 377.85 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 59485684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).