2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide

C17H17Cl2N3O2S3 — CID 135970844

IUPAC2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
SMILESC#CCN/C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)=N\CCSCc1nccs1
InChIInChI=1S/C17H17Cl2N3O2S3/c1-2-5-20-16(21-6-8-25-11-17-22-7-9-26-17)12-27(23,24)13-3-4-14(18)15(19)10-13/h1,3-4,7,9-10H,5-6,8,11-12H2,(H,20,21)
InChIKeyCBFGGENQGYGGJR-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.78
Rot. Bonds9

About 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide

2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide (PubChem CID 135970844) has the molecular formula C17H17Cl2N3O2S3 and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
PubChem CID135970844
Molecular FormulaC17H17Cl2N3O2S3
Molecular Weight462.45 g/mol
Exact Mass460.99
IUPAC Name2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
SMILESC#CCN/C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)=N\CCSCc1nccs1
InChIInChI=1S/C17H17Cl2N3O2S3/c1-2-5-20-16(21-6-8-25-11-17-22-7-9-26-17)12-27(23,24)13-3-4-14(18)15(19)10-13/h1,3-4,7,9-10H,5-6,8,11-12H2,(H,20,21)
InChIKeyCBFGGENQGYGGJR-UHFFFAOYSA-N
XLogP3.78
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 88787457
2-(4-methylphenyl)sulfonyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54339906
2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 20567731
N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54115598
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54003257
1-ethyl-3-prop-2-ynyl-2-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 137060598
N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide
CID 54046765
(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623819
2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 54304952
1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 173446355
3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 81182195
3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
CID 70541836

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide (CID 135970844) is 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide is C#CCN/C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)=N\CCSCc1nccs1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The InChIKey is CBFGGENQGYGGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S3/c1-2-5-20-16(21-6-8-25-11-17-22-7-9-26-17)12-27(23,24)13-3-4-14(18)15(19)10-13/h1,3-4,7,9-10H,5-6,8,11-12H2,(H,20,21).
What are the key properties of 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide has a molecular weight of 462.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide is sourced from PubChem (CID 135970844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).