2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

C19H15F3N2O5S3 — CID 59233418

IUPAC2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCc1cc(C(=O)c2nc3ccc(OC(F)(F)F)cc3s2)c(NC(=O)CSCC(=O)O)s1
InChIInChI=1S/C19H15F3N2O5S3/c1-2-10-6-11(17(31-10)24-14(25)7-30-8-15(26)27)16(28)18-23-12-4-3-9(5-13(12)32-18)29-19(20,21)22/h3-6H,2,7-8H2,1H3,(H,24,25)(H,26,27)
InChIKeyLTZWDWHNZBZMMA-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.81
Rot. Bonds9

About 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 59233418) has the molecular formula C19H15F3N2O5S3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID59233418
Molecular FormulaC19H15F3N2O5S3
Molecular Weight504.53 g/mol
Exact Mass504.01
IUPAC Name2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCc1cc(C(=O)c2nc3ccc(OC(F)(F)F)cc3s2)c(NC(=O)CSCC(=O)O)s1
InChIInChI=1S/C19H15F3N2O5S3/c1-2-10-6-11(17(31-10)24-14(25)7-30-8-15(26)27)16(28)18-23-12-4-3-9(5-13(12)32-18)29-19(20,21)22/h3-6H,2,7-8H2,1H3,(H,24,25)(H,26,27)
InChIKeyLTZWDWHNZBZMMA-UHFFFAOYSA-N
XLogP4.81
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 59233418) is 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is CCc1cc(C(=O)c2nc3ccc(OC(F)(F)F)cc3s2)c(NC(=O)CSCC(=O)O)s1.
What is the InChIKey of 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LTZWDWHNZBZMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O5S3/c1-2-10-6-11(17(31-10)24-14(25)7-30-8-15(26)27)16(28)18-23-12-4-3-9(5-13(12)32-18)29-19(20,21)22/h3-6H,2,7-8H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 504.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 59233418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).