ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate

C15H13Cl2NO3S2 — CID 134066251

IUPACethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc(-c2ccc(Cl)cc2Cl)cs1)C(C)=O
InChIInChI=1S/C15H13Cl2NO3S2/c1-3-21-14(20)13(8(2)19)23-15-18-12(7-22-15)10-5-4-9(16)6-11(10)17/h4-7,13H,3H2,1-2H3
InChIKeyJBOWSFPECMOJDN-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.73
Rot. Bonds6

About ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate

ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 134066251) has the molecular formula C15H13Cl2NO3S2 and a molecular weight of 390.31 g/mol. Its IUPAC name is ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID134066251
Molecular FormulaC15H13Cl2NO3S2
Molecular Weight390.31 g/mol
Exact Mass388.97
IUPAC Nameethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc(-c2ccc(Cl)cc2Cl)cs1)C(C)=O
InChIInChI=1S/C15H13Cl2NO3S2/c1-3-21-14(20)13(8(2)19)23-15-18-12(7-22-15)10-5-4-9(16)6-11(10)17/h4-7,13H,3H2,1-2H3
InChIKeyJBOWSFPECMOJDN-UHFFFAOYSA-N
XLogP4.73
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
CID 134066790
4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 704237
methyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]acetate
CID 15458625
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 19181152
ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate
CID 142371310
N-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 55130036
ethyl 4-amino-3-chloro-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 22677283
4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4671390
ethyl 2-[5-(2,4-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]oxypropanoate
CID 22248982
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 4006854
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate (CID 134066251) is ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)C(Sc1nc(-c2ccc(Cl)cc2Cl)cs1)C(C)=O.
What is the InChIKey of ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is JBOWSFPECMOJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3S2/c1-3-21-14(20)13(8(2)19)23-15-18-12(7-22-15)10-5-4-9(16)6-11(10)17/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate?
ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 390.31 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 134066251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).