[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C17H19N3O2S3 — CID 7605698

IUPAC[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(-c2csc(NC(=O)CSC(=S)N3CCCC3)n2)cc1
InChIInChI=1S/C17H19N3O2S3/c1-22-13-6-4-12(5-7-13)14-10-24-16(18-14)19-15(21)11-25-17(23)20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,19,21)
InChIKeyRHMQQVDRXJEWTA-UHFFFAOYSA-N
MW393.56 g/mol
LogP3.87
Rot. Bonds5

About [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7605698) has the molecular formula C17H19N3O2S3 and a molecular weight of 393.56 g/mol. Its IUPAC name is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7605698
Molecular FormulaC17H19N3O2S3
Molecular Weight393.56 g/mol
Exact Mass393.06
IUPAC Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(-c2csc(NC(=O)CSC(=S)N3CCCC3)n2)cc1
InChIInChI=1S/C17H19N3O2S3/c1-22-13-6-4-12(5-7-13)14-10-24-16(18-14)19-15(21)11-25-17(23)20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,19,21)
InChIKeyRHMQQVDRXJEWTA-UHFFFAOYSA-N
XLogP3.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 9483978
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9457635
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
CID 27666282
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4190693
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide
CID 4051688
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16547912
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 23765637
2-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 959115
ethyl 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431036
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
CID 155808446

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7605698) is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is COc1ccc(-c2csc(NC(=O)CSC(=S)N3CCCC3)n2)cc1.
What is the InChIKey of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is RHMQQVDRXJEWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S3/c1-22-13-6-4-12(5-7-13)14-10-24-16(18-14)19-15(21)11-25-17(23)20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,19,21).
What are the key properties of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 393.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7605698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).