methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate

C23H21FN4O3S2 — CID 52935050

About methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate

methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 52935050) has the molecular formula C23H21FN4O3S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 52935050
• Molecular Formula: C23H21FN4O3S2
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.10
• IUPAC Name: methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)C(NC(=O)c1nc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cs1)C(C)C
• InChI: InChI=1S/C23H21FN4O3S2/c1-12(2)19(22(30)31-3)28-20(29)21-26-17(11-32-21)13-4-7-15(8-5-13)25-23-27-16-9-6-14(24)10-18(16)33-23/h4-12,19H,1-3H3,(H,25,27)(H,28,29)
• InChIKey: WXBOBFTWGPRTBL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate (CID 52935050) is methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1nc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cs1)C(C)C.

What is the InChIKey of methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?

The InChIKey is WXBOBFTWGPRTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S2/c1-12(2)19(22(30)31-3)28-20(29)21-26-17(11-32-21)13-4-7-15(8-5-13)25-23-27-16-9-6-14(24)10-18(16)33-23/h4-12,19H,1-3H3,(H,25,27)(H,28,29).

What are the key properties of methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?

methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 484.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 52935050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).