1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione

C18H14ClN5O2S — CID 4018822

IUPAC1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)CC(Sc2nnnn2-c2ccccc2)C1=O
InChIInChI=1S/C18H14ClN5O2S/c1-11-13(19)8-5-9-14(11)23-16(25)10-15(17(23)26)27-18-20-21-22-24(18)12-6-3-2-4-7-12/h2-9,15H,10H2,1H3
InChIKeyXANBCYGYJYUIMZ-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.05
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione

1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 4018822) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID4018822
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)CC(Sc2nnnn2-c2ccccc2)C1=O
InChIInChI=1S/C18H14ClN5O2S/c1-11-13(19)8-5-9-14(11)23-16(25)10-15(17(23)26)27-18-20-21-22-24(18)12-6-3-2-4-7-12/h2-9,15H,10H2,1H3
InChIKeyXANBCYGYJYUIMZ-UHFFFAOYSA-N
XLogP3.05
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2950397
1-(3,5-dimethylphenyl)-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2936558
N-(5-Chloro-2-methyl-phenyl)-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 980669
1-(3,4-Dichlorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 2926712
N-(2-chlorophenyl)-2-[1-(o-tolyl)tetrazol-5-yl]sulfanyl-acetamide
CID 2390634
N-(3-chloro-4-methylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide
CID 1037998
N-(3-chloro-4-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2097417
N-(4-chloro-2-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2462179
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 2610058
2-{[1-(3-chloro-4-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
CID 2987461
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3522032
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
CID 4266435

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione (CID 4018822) is 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione is Cc1c(Cl)cccc1N1C(=O)CC(Sc2nnnn2-c2ccccc2)C1=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is XANBCYGYJYUIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-11-13(19)8-5-9-14(11)23-16(25)10-15(17(23)26)27-18-20-21-22-24(18)12-6-3-2-4-7-12/h2-9,15H,10H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 399.86 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 4018822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).