tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate

C20H19F3N2O3S2 — CID 142396864

IUPACtert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
SMILESCCSc1cc(C(=O)OC(C)(C)C)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C20H19F3N2O3S2/c1-5-29-15-8-11(18(26)28-19(2,3)4)10-24-16(15)17-25-13-9-12(30-20(21,22)23)6-7-14(13)27-17/h6-10H,5H2,1-4H3
InChIKeyBCGOHQLAYXDXER-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.57
Rot. Bonds5

About tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate

tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate (PubChem CID 142396864) has the molecular formula C20H19F3N2O3S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
PubChem CID142396864
Molecular FormulaC20H19F3N2O3S2
Molecular Weight456.51 g/mol
Exact Mass456.08
IUPAC Nametert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
SMILESCCSc1cc(C(=O)OC(C)(C)C)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C20H19F3N2O3S2/c1-5-29-15-8-11(18(26)28-19(2,3)4)10-24-16(15)17-25-13-9-12(30-20(21,22)23)6-7-14(13)27-17/h6-10H,5H2,1-4H3
InChIKeyBCGOHQLAYXDXER-UHFFFAOYSA-N
XLogP6.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

CID 167506627
CID 167506627
tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate
CID 139307415
N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine
CID 144676962
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol
CID 162612422
2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 154691907
2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 129048569
N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 138723094
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 90268351
N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
CID 142370719
3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
CID 142370720
2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157397
2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 155738775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate (CID 142396864) is tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate is CCSc1cc(C(=O)OC(C)(C)C)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate?
The InChIKey is BCGOHQLAYXDXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S2/c1-5-29-15-8-11(18(26)28-19(2,3)4)10-24-16(15)17-25-13-9-12(30-20(21,22)23)6-7-14(13)27-17/h6-10H,5H2,1-4H3.
What are the key properties of tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate?
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate has a molecular weight of 456.51 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 142396864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).