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

C16H19N3O2S2 — CID 22589815

IUPAC[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(-n2c(N)c(C(=O)N3CCCC3)sc2=S)cc1
InChIInChI=1S/C16H19N3O2S2/c1-2-21-12-7-5-11(6-8-12)19-14(17)13(23-16(19)22)15(20)18-9-3-4-10-18/h5-8H,2-4,9-10,17H2,1H3
InChIKeyDRYJVFLMUOKDGX-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.49
Rot. Bonds4

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

[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 22589815) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID22589815
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(-n2c(N)c(C(=O)N3CCCC3)sc2=S)cc1
InChIInChI=1S/C16H19N3O2S2/c1-2-21-12-7-5-11(6-8-12)19-14(17)13(23-16(19)22)15(20)18-9-3-4-10-18/h5-8H,2-4,9-10,17H2,1H3
InChIKeyDRYJVFLMUOKDGX-UHFFFAOYSA-N
XLogP3.49
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287527
ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 705131
ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 741661
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918432
[4-amino-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287558
1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile
CID 4533783
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 119167261
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
N-(4-ethoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942054
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (CID 22589815) is [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is CCOc1ccc(-n2c(N)c(C(=O)N3CCCC3)sc2=S)cc1.
What is the InChIKey of [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DRYJVFLMUOKDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-2-21-12-7-5-11(6-8-12)19-14(17)13(23-16(19)22)15(20)18-9-3-4-10-18/h5-8H,2-4,9-10,17H2,1H3.
What are the key properties of [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 349.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 22589815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).