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

C21H19Cl2N5O5S2 — CID 22614522

IUPAC5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)SCCc1ccc(O)cc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O5S2/c22-14-2-1-3-15(23)19(14)35-20-25-27-28(26-20)11-17(30)16(10-18(31)32)24-21(33)34-9-8-12-4-6-13(29)7-5-12/h1-7,16,29H,8-11H2,(H,24,33)(H,31,32)
InChIKeyIHTWFWGPTNODJO-UHFFFAOYSA-N
MW556.45 g/mol
LogP3.93
Rot. Bonds11

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

5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid (PubChem CID 22614522) has the molecular formula C21H19Cl2N5O5S2 and a molecular weight of 556.45 g/mol. Its IUPAC name is 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
PubChem CID22614522
Molecular FormulaC21H19Cl2N5O5S2
Molecular Weight556.45 g/mol
Exact Mass555.02
IUPAC Name5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)SCCc1ccc(O)cc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O5S2/c22-14-2-1-3-15(23)19(14)35-20-25-27-28(26-20)11-17(30)16(10-18(31)32)24-21(33)34-9-8-12-4-6-13(29)7-5-12/h1-7,16,29H,8-11H2,(H,24,33)(H,31,32)
InChIKeyIHTWFWGPTNODJO-UHFFFAOYSA-N
XLogP3.93
TPSA147.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614531
benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate
CID 22473026
S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
CID 18726392
S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
CID 18726466
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-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
CID 22614625
3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614770
3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid
CID 18726026
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane
CID 90836145
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 159137107

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid (CID 22614522) is 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid is O=C(O)CC(NC(=O)SCCc1ccc(O)cc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid?
The InChIKey is IHTWFWGPTNODJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O5S2/c22-14-2-1-3-15(23)19(14)35-20-25-27-28(26-20)11-17(30)16(10-18(31)32)24-21(33)34-9-8-12-4-6-13(29)7-5-12/h1-7,16,29H,8-11H2,(H,24,33)(H,31,32).
What are the key properties of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid?
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid has a molecular weight of 556.45 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid is sourced from PubChem (CID 22614522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).