2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C42H40F2N12O3S2 — CID 157157014

About 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 157157014) has the molecular formula C42H40F2N12O3S2 and a molecular weight of 862.99 g/mol. Its IUPAC name is 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
• PubChem CID: 157157014
• Molecular Formula: C42H40F2N12O3S2
• Molecular Weight: 862.99 g/mol
• Exact Mass: 862.28
• IUPAC Name: 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(C4CC4)nc3cc2F)n1.O=C(O)c1cc2sc(C3CC3)nc2cc1F
• InChI: InChI=1S/C21H19FN6OS.C11H8FNO2S.C10H13N5/c1-11(2)28-10-23-27-19(28)15-4-3-5-18(24-15)26-20(29)13-8-17-16(9-14(13)22)25-21(30-17)12-6-7-12;12-7-4-8-9(3-6(7)11(14)15)16-10(13-8)5-1-2-5;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-5,8-12H,6-7H2,1-2H3,(H,24,26,29);3-5H,1-2H2,(H,14,15);3-7H,1-2H3,(H2,11,13)
• InChIKey: ALXUNLGEVQCUBM-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 205.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.99
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The IUPAC name of 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 157157014) is 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

What is the SMILES notation for 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The canonical SMILES for 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(C4CC4)nc3cc2F)n1.O=C(O)c1cc2sc(C3CC3)nc2cc1F.

What is the InChIKey of 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The InChIKey is ALXUNLGEVQCUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS.C11H8FNO2S.C10H13N5/c1-11(2)28-10-23-27-19(28)15-4-3-5-18(24-15)26-20(29)13-8-17-16(9-14(13)22)25-21(30-17)12-6-7-12;12-7-4-8-9(3-6(7)11(14)15)16-10(13-8)5-1-2-5;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-5,8-12H,6-7H2,1-2H3,(H,24,26,29);3-5H,1-2H2,(H,14,15);3-7H,1-2H3,(H2,11,13).

What are the key properties of 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 862.99 g/mol, XLogP of 9.31, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 157157014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).