3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid

C20H17Cl2N5O4S2 — CID 18726026

IUPAC3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)SCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)cccc1Cl
InChIInChI=1S/C20H17Cl2N5O4S2/c21-13-7-4-8-14(22)18(13)33-19-24-25-26-27(19)10-16(28)15(9-17(29)30)23-20(31)32-11-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,31)(H,29,30)
InChIKeyFJCSDZFHIBUEAG-UHFFFAOYSA-N
MW526.43 g/mol
LogP4.19
Rot. Bonds10

About 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid

3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid (PubChem CID 18726026) has the molecular formula C20H17Cl2N5O4S2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid
PubChem CID18726026
Molecular FormulaC20H17Cl2N5O4S2
Molecular Weight526.43 g/mol
Exact Mass525.01
IUPAC Name3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)SCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)cccc1Cl
InChIInChI=1S/C20H17Cl2N5O4S2/c21-13-7-4-8-14(22)18(13)33-19-24-25-26-27(19)10-16(28)15(9-17(29)30)23-20(31)32-11-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,31)(H,29,30)
InChIKeyFJCSDZFHIBUEAG-UHFFFAOYSA-N
XLogP4.19
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
CID 22614625
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate
CID 18726380
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 18725962
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
CID 22614522
benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726139
3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614531
5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
CID 18726071
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751
benzyl N-[2-oxo-1-[5-(4-propan-2-ylphenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726201
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid?
The IUPAC name of 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid (CID 18726026) is 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid.
What is the SMILES notation for 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid?
The canonical SMILES for 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid is O=C(O)CC(NC(=O)SCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid?
The InChIKey is FJCSDZFHIBUEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O4S2/c21-13-7-4-8-14(22)18(13)33-19-24-25-26-27(19)10-16(28)15(9-17(29)30)23-20(31)32-11-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,31)(H,29,30).
What are the key properties of 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid?
3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid has a molecular weight of 526.43 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid is sourced from PubChem (CID 18726026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).