(3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

C20H21N5O2S — CID 129195143

IUPAC(3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESCn1c2ccccc2c2ccc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)cc21
InChIInChI=1S/C20H21N5O2S/c1-22-19-5-3-2-4-17(19)18-7-6-15(12-20(18)22)24-10-11-25(28(24,26)27)16-8-9-23(13-16)14-21/h2-7,12,16H,8-11,13H2,1H3/t16-/m1/s1
InChIKeyRDKAVXKUDTXJRS-MRXNPFEDSA-N
MW395.49 g/mol
LogP2.25
Rot. Bonds2

About (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

(3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 129195143) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
PubChem CID129195143
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name(3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESCn1c2ccccc2c2ccc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)cc21
InChIInChI=1S/C20H21N5O2S/c1-22-19-5-3-2-4-17(19)18-7-6-15(12-20(18)22)24-10-11-25(28(24,26)27)16-8-9-23(13-16)14-21/h2-7,12,16H,8-11,13H2,1H3/t16-/m1/s1
InChIKeyRDKAVXKUDTXJRS-MRXNPFEDSA-N
XLogP2.25
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (CID 129195143) is (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is Cn1c2ccccc2c2ccc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)cc21.
What is the InChIKey of (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is RDKAVXKUDTXJRS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-22-19-5-3-2-4-17(19)18-7-6-15(12-20(18)22)24-10-11-25(28(24,26)27)16-8-9-23(13-16)14-21/h2-7,12,16H,8-11,13H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
(3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 395.49 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(9-methylcarbazol-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129195143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).