methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate

C27H21N5O4S2 — CID 139227752

About methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate

methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 139227752) has the molecular formula C27H21N5O4S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
• PubChem CID: 139227752
• Molecular Formula: C27H21N5O4S2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.10
• IUPAC Name: methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
• SMILES: COC(=O)c1cccc(Nc2nc(-c3cncc(-c4csc(Nc5cccc(C(=O)OC)c5)n4)c3)cs2)c1
• InChI: InChI=1S/C27H21N5O4S2/c1-35-24(33)16-5-3-7-20(10-16)29-26-31-22(14-37-26)18-9-19(13-28-12-18)23-15-38-27(32-23)30-21-8-4-6-17(11-21)25(34)36-2/h3-15H,1-2H3,(H,29,31)(H,30,32)
• InChIKey: NVDWQJPNYCUKMU-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate?

The IUPAC name of methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate (CID 139227752) is methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate.

What is the SMILES notation for methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate?

The canonical SMILES for methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(-c3cncc(-c4csc(Nc5cccc(C(=O)OC)c5)n4)c3)cs2)c1.

What is the InChIKey of methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate?

The InChIKey is NVDWQJPNYCUKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4S2/c1-35-24(33)16-5-3-7-20(10-16)29-26-31-22(14-37-26)18-9-19(13-28-12-18)23-15-38-27(32-23)30-21-8-4-6-17(11-21)25(34)36-2/h3-15H,1-2H3,(H,29,31)(H,30,32).

What are the key properties of methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate?

methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 543.63 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 139227752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).