(3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone

C7H8ClN3OS — CID 65215760

IUPAC(3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CCC(Cl)C1
InChIInChI=1S/C7H8ClN3OS/c8-5-1-2-11(3-5)7(12)6-4-13-10-9-6/h4-5H,1-3H2
InChIKeyPHNDNIPWLIGUMV-UHFFFAOYSA-N
MW217.68 g/mol
LogP0.99
Rot. Bonds1

About (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone

(3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone (PubChem CID 65215760) has the molecular formula C7H8ClN3OS and a molecular weight of 217.68 g/mol. Its IUPAC name is (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone
PubChem CID65215760
Molecular FormulaC7H8ClN3OS
Molecular Weight217.68 g/mol
Exact Mass217.01
IUPAC Name(3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CCC(Cl)C1
InChIInChI=1S/C7H8ClN3OS/c8-5-1-2-11(3-5)7(12)6-4-13-10-9-6/h4-5H,1-3H2
InChIKeyPHNDNIPWLIGUMV-UHFFFAOYSA-N
XLogP0.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone?
The IUPAC name of (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone (CID 65215760) is (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone.
What is the SMILES notation for (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone?
The canonical SMILES for (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone is O=C(c1csnn1)N1CCC(Cl)C1.
What is the InChIKey of (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone?
The InChIKey is PHNDNIPWLIGUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3OS/c8-5-1-2-11(3-5)7(12)6-4-13-10-9-6/h4-5H,1-3H2.
What are the key properties of (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone?
(3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone has a molecular weight of 217.68 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropyrrolidin-1-yl)-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 65215760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).