4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid

C17H11N5O2S2 — CID 18708609

IUPAC4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2Sc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C17H11N5O2S2/c23-15(24)12-6-8-13(9-7-12)22-16(19-20-21-22)26-17-18-14(10-25-17)11-4-2-1-3-5-11/h1-10H,(H,23,24)
InChIKeyMCPUCMYZMSFWEF-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.64
Rot. Bonds5

About 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid

4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid (PubChem CID 18708609) has the molecular formula C17H11N5O2S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
PubChem CID18708609
Molecular FormulaC17H11N5O2S2
Molecular Weight381.44 g/mol
Exact Mass381.04
IUPAC Name4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2Sc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C17H11N5O2S2/c23-15(24)12-6-8-13(9-7-12)22-16(19-20-21-22)26-17-18-14(10-25-17)11-4-2-1-3-5-11/h1-10H,(H,23,24)
InChIKeyMCPUCMYZMSFWEF-UHFFFAOYSA-N
XLogP3.64
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
CID 18778747
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid
CID 18709362
2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole
CID 18708946
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708988
4-[5-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708840
4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18709404
2-[2-[1-[4-(phenylsulfamoyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 18709271
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
CID 18707614
4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18709240
4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
CID 18731462

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid (CID 18708609) is 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2Sc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid?
The InChIKey is MCPUCMYZMSFWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O2S2/c23-15(24)12-6-8-13(9-7-12)22-16(19-20-21-22)26-17-18-14(10-25-17)11-4-2-1-3-5-11/h1-10H,(H,23,24).
What are the key properties of 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid?
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid has a molecular weight of 381.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 18708609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).