methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate

C23H17ClN4O3S2 — CID 70342955

About methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate (PubChem CID 70342955) has the molecular formula C23H17ClN4O3S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate
• PubChem CID: 70342955
• Molecular Formula: C23H17ClN4O3S2
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.04
• IUPAC Name: methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1sc2nc(-c3ccc(-c4nc5cccc(Cl)c5s4)cc3)nn2c1C
• InChI: InChI=1S/C23H17ClN4O3S2/c1-12-18(15(11-30-2)22(29)31-3)33-23-26-20(27-28(12)23)13-7-9-14(10-8-13)21-25-17-6-4-5-16(24)19(17)32-21/h4-11H,1-3H3/b15-11+
• InChIKey: GCSZCBTUPLTUTG-RVDMUPIBSA-N
• XLogP: 5.86
• TPSA: 78.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate (CID 70342955) is methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1sc2nc(-c3ccc(-c4nc5cccc(Cl)c5s4)cc3)nn2c1C.

What is the InChIKey of methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate?

The InChIKey is GCSZCBTUPLTUTG-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H17ClN4O3S2/c1-12-18(15(11-30-2)22(29)31-3)33-23-26-20(27-28(12)23)13-7-9-14(10-8-13)21-25-17-6-4-5-16(24)19(17)32-21/h4-11H,1-3H3/b15-11+.

What are the key properties of methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate?

methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 497.00 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 70342955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).