S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate

C16H12ClN5O2S — CID 2363223

IUPACS-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate
SMILESO=C(CC(=O)Sc1nnnn1-c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN5O2S/c17-11-6-8-12(9-7-11)18-14(23)10-15(24)25-16-19-20-21-22(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,23)
InChIKeyAEKLIAMBFJWVSR-UHFFFAOYSA-N
MW373.83 g/mol
LogP2.96
Rot. Bonds5

About S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate

S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate (PubChem CID 2363223) has the molecular formula C16H12ClN5O2S and a molecular weight of 373.83 g/mol. Its IUPAC name is S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate.

Molecular Properties

Compound NameS-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate
PubChem CID2363223
Molecular FormulaC16H12ClN5O2S
Molecular Weight373.83 g/mol
Exact Mass373.04
IUPAC NameS-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate
SMILESO=C(CC(=O)Sc1nnnn1-c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN5O2S/c17-11-6-8-12(9-7-11)18-14(23)10-15(24)25-16-19-20-21-22(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,23)
InChIKeyAEKLIAMBFJWVSR-UHFFFAOYSA-N
XLogP2.96
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814769
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
N-(4-tert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 982894
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4265931
N-(3-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1328619
N,N-diethyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 7762487
N-(3-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4575267
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]butanamide
CID 7560622
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N-(5-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23775373

Frequently Asked Questions

What is the IUPAC name of S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate?
The IUPAC name of S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate (CID 2363223) is S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate.
What is the SMILES notation for S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate?
The canonical SMILES for S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate is O=C(CC(=O)Sc1nnnn1-c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate?
The InChIKey is AEKLIAMBFJWVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2S/c17-11-6-8-12(9-7-11)18-14(23)10-15(24)25-16-19-20-21-22(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,23).
What are the key properties of S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate?
S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate has a molecular weight of 373.83 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate is sourced from PubChem (CID 2363223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).