2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid

C20H14F3N5O3S2 — CID 72712260

IUPAC2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2nc3cccc(C(=O)O)c3s2)cn1
InChIInChI=1S/C20H14F3N5O3S2/c1-2-24-19(31)28-14-6-10(16-27-13(8-32-16)20(21,22)23)11(7-25-14)17-26-12-5-3-4-9(18(29)30)15(12)33-17/h3-8H,2H2,1H3,(H,29,30)(H2,24,25,28,31)
InChIKeyBREJFTBEJPKUOJ-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.34
Rot. Bonds5

About 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid

2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid (PubChem CID 72712260) has the molecular formula C20H14F3N5O3S2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
PubChem CID72712260
Molecular FormulaC20H14F3N5O3S2
Molecular Weight493.49 g/mol
Exact Mass493.05
IUPAC Name2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2nc3cccc(C(=O)O)c3s2)cn1
InChIInChI=1S/C20H14F3N5O3S2/c1-2-24-19(31)28-14-6-10(16-27-13(8-32-16)20(21,22)23)11(7-25-14)17-26-12-5-3-4-9(18(29)30)15(12)33-17/h3-8H,2H2,1H3,(H,29,30)(H2,24,25,28,31)
InChIKeyBREJFTBEJPKUOJ-UHFFFAOYSA-N
XLogP5.34
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid (CID 72712260) is 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2nc3cccc(C(=O)O)c3s2)cn1.
What is the InChIKey of 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is BREJFTBEJPKUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3S2/c1-2-24-19(31)28-14-6-10(16-27-13(8-32-16)20(21,22)23)11(7-25-14)17-26-12-5-3-4-9(18(29)30)15(12)33-17/h3-8H,2H2,1H3,(H,29,30)(H2,24,25,28,31).
What are the key properties of 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid?
2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 493.49 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 72712260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).