ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate

C22H21ClN4O3S2 — CID 18553966

IUPACethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O3S2/c1-3-17(20(28)30-4-2)31-21-25-24-19(27(21)15-9-7-8-14(23)12-15)13-26-16-10-5-6-11-18(16)32-22(26)29/h5-12,17H,3-4,13H2,1-2H3
InChIKeyIWWAKTZLQCWGDG-UHFFFAOYSA-N
MW489.02 g/mol
LogP4.78
Rot. Bonds8

About ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 18553966) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID18553966
Molecular FormulaC22H21ClN4O3S2
Molecular Weight489.02 g/mol
Exact Mass488.07
IUPAC Nameethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O3S2/c1-3-17(20(28)30-4-2)31-21-25-24-19(27(21)15-9-7-8-14(23)12-15)13-26-16-10-5-6-11-18(16)32-22(26)29/h5-12,17H,3-4,13H2,1-2H3
InChIKeyIWWAKTZLQCWGDG-UHFFFAOYSA-N
XLogP4.78
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 41044132
ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 16800768
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 6622758
3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 5307356
N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18553839
3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 18553823
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2145203
3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
CID 51056962
3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 7113453
ethyl 2-[[2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 18553875
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18553981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 18553966) is ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is IWWAKTZLQCWGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c1-3-17(20(28)30-4-2)31-21-25-24-19(27(21)15-9-7-8-14(23)12-15)13-26-16-10-5-6-11-18(16)32-22(26)29/h5-12,17H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 489.02 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 18553966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).