2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C10H10F3N5O2S2 — CID 18708532

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)n1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C10H10F3N5O2S2/c1-9(2,3)18-7(15-16-17-18)22-8-14-5(10(11,12)13)4(21-8)6(19)20/h1-3H3,(H,19,20)
InChIKeyKOYBDZJTMDUDHO-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.75
Rot. Bonds3

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708532) has the molecular formula C10H10F3N5O2S2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708532
Molecular FormulaC10H10F3N5O2S2
Molecular Weight353.35 g/mol
Exact Mass353.02
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)n1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C10H10F3N5O2S2/c1-9(2,3)18-7(15-16-17-18)22-8-14-5(10(11,12)13)4(21-8)6(19)20/h1-3H3,(H,19,20)
InChIKeyKOYBDZJTMDUDHO-UHFFFAOYSA-N
XLogP2.75
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708532) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)n1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KOYBDZJTMDUDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2S2/c1-9(2,3)18-7(15-16-17-18)22-8-14-5(10(11,12)13)4(21-8)6(19)20/h1-3H3,(H,19,20).
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 353.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).