[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone

C14H14ClN3OS2 — CID 42585324

IUPAC[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESNc1c(C(=O)N2CCCC2)sc(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3OS2/c15-9-3-5-10(6-4-9)18-12(16)11(21-14(18)20)13(19)17-7-1-2-8-17/h3-6H,1-2,7-8,16H2
InChIKeyQHNQEIWNRKVDJX-UHFFFAOYSA-N
MW339.87 g/mol
LogP3.74
Rot. Bonds2

About [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone

[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42585324) has the molecular formula C14H14ClN3OS2 and a molecular weight of 339.87 g/mol. Its IUPAC name is [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID42585324
Molecular FormulaC14H14ClN3OS2
Molecular Weight339.87 g/mol
Exact Mass339.03
IUPAC Name[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESNc1c(C(=O)N2CCCC2)sc(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3OS2/c15-9-3-5-10(6-4-9)18-12(16)11(21-14(18)20)13(19)17-7-1-2-8-17/h3-6H,1-2,7-8,16H2
InChIKeyQHNQEIWNRKVDJX-UHFFFAOYSA-N
XLogP3.74
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (CID 42585324) is [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is Nc1c(C(=O)N2CCCC2)sc(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QHNQEIWNRKVDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS2/c15-9-3-5-10(6-4-9)18-12(16)11(21-14(18)20)13(19)17-7-1-2-8-17/h3-6H,1-2,7-8,16H2.
What are the key properties of [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 339.87 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42585324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).