2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C18H10F3N5O3S2 — CID 18778669

IUPAC2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnnn2-c2ccc(Oc3ccccc3)cc2)nc1C(F)(F)F
InChIInChI=1S/C18H10F3N5O3S2/c19-18(20,21)14-13(15(27)28)30-17(22-14)31-16-23-24-25-26(16)10-6-8-12(9-7-10)29-11-4-2-1-3-5-11/h1-9H,(H,27,28)
InChIKeyOWDKUVGIQNHCSZ-UHFFFAOYSA-N
MW465.44 g/mol
LogP4.78
Rot. Bonds6

About 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18778669) has the molecular formula C18H10F3N5O3S2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18778669
Molecular FormulaC18H10F3N5O3S2
Molecular Weight465.44 g/mol
Exact Mass465.02
IUPAC Name2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnnn2-c2ccc(Oc3ccccc3)cc2)nc1C(F)(F)F
InChIInChI=1S/C18H10F3N5O3S2/c19-18(20,21)14-13(15(27)28)30-17(22-14)31-16-23-24-25-26(16)10-6-8-12(9-7-10)29-11-4-2-1-3-5-11/h1-9H,(H,27,28)
InChIKeyOWDKUVGIQNHCSZ-UHFFFAOYSA-N
XLogP4.78
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1-thiophen-2-yltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18707563
5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18708122
2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708311
4-[5-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708840
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708609
[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanyl-1,3-thiazol-5-yl]methanol
CID 80693032
4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid
CID 18709362
N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3574174
(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2586128
2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 81218371
2-[1-(3-chloro-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1309478
2-(1-phenyltetrazol-5-yl)sulfanyl-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 133462564

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18778669) is 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Sc2nnnn2-c2ccc(Oc3ccccc3)cc2)nc1C(F)(F)F.
What is the InChIKey of 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is OWDKUVGIQNHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O3S2/c19-18(20,21)14-13(15(27)28)30-17(22-14)31-16-23-24-25-26(16)10-6-8-12(9-7-10)29-11-4-2-1-3-5-11/h1-9H,(H,27,28).
What are the key properties of 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 465.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18778669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).