[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C19H14ClN5O3S2 — CID 46791311

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1nc2ccccc2s1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H14ClN5O3S2/c20-12-5-6-15(25-11-21-10-22-25)14(7-12)23-17(26)8-28-18(27)9-29-19-24-13-3-1-2-4-16(13)30-19/h1-7,10-11H,8-9H2,(H,23,26)
InChIKeyKZMDXBIAUMLJND-UHFFFAOYSA-N
MW459.94 g/mol
LogP3.80
Rot. Bonds7

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 46791311) has the molecular formula C19H14ClN5O3S2 and a molecular weight of 459.94 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID46791311
Molecular FormulaC19H14ClN5O3S2
Molecular Weight459.94 g/mol
Exact Mass459.02
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1nc2ccccc2s1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H14ClN5O3S2/c20-12-5-6-15(25-11-21-10-22-25)14(7-12)23-17(26)8-28-18(27)9-29-19-24-13-3-1-2-4-16(13)30-19/h1-7,10-11H,8-9H2,(H,23,26)
InChIKeyKZMDXBIAUMLJND-UHFFFAOYSA-N
XLogP3.80
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899031
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7968645
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 41259021
2-O-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505482
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 4000590
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449232
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 8794748
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 46791311) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is O=C(COC(=O)CSc1nc2ccccc2s1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is KZMDXBIAUMLJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3S2/c20-12-5-6-15(25-11-21-10-22-25)14(7-12)23-17(26)8-28-18(27)9-29-19-24-13-3-1-2-4-16(13)30-19/h1-7,10-11H,8-9H2,(H,23,26).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 459.94 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 46791311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).