[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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Related Compounds

[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287520
[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22589815
[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287527
methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536961
[5-amino-1-(4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 6498260
[4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 3044319
[2-(4-chlorophenyl)tetrazol-5-yl]-piperidin-1-ylmethanone
CID 71791488
[4-amino-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287558
4-[(Z)-[4-amino-3-phenyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-ylidene]amino]-1H-imidazole-5-carboxamide
CID 17037536
2-(4-chlorophenyl)-6-(pyrrolidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 941442
N-[6-(4-chlorophenyl)-2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]acetamide
CID 10476857
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653

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).