5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole

C94H73ClN8O3S8 — CID 158856486

About 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole

5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole (PubChem CID 158856486) has the molecular formula C94H73ClN8O3S8 and a molecular weight of 1654.66 g/mol. Its IUPAC name is 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole
• PubChem CID: 158856486
• Molecular Formula: C94H73ClN8O3S8
• Molecular Weight: 1654.66 g/mol
• Exact Mass: 1652.33
• IUPAC Name: 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole
• SMILES: C=C(C)c1nc2ccccc2s1.C=C(c1ccccc1)c1nc2ccccc2s1.C=Cc1nc2cc(-c3ccccc3)ccc2s1.C=Cc1nc2cc(Cl)ccc2s1.C=Cc1nc2ccc(-c3ccccc3)cc2s1.C=Cc1nc2ccc(C(=O)OC)cc2s1.C=Cc1nc2ccc(OC)cc2s1.C=Cc1nc2ccccc2s1
• InChI: InChI=1S/3C15H11NS.C11H9NO2S.C10H9NOS.C10H9NS.C9H6ClNS.C9H7NS/c1-11(12-7-3-2-4-8-12)15-16-13-9-5-6-10-14(13)17-15;1-2-15-16-13-10-12(8-9-14(13)17-15)11-6-4-3-5-7-11;1-2-15-16-13-9-8-12(10-14(13)17-15)11-6-4-3-5-7-11;1-3-10-12-8-5-4-7(11(13)14-2)6-9(8)15-10;1-3-10-11-8-5-4-7(12-2)6-9(8)13-10;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-2-9-11-7-5-6(10)3-4-8(7)12-9;1-2-9-10-7-5-3-4-6-8(7)11-9/h3*2-10H,1H2;3-6H,1H2,2H3;3-6H,1H2,2H3;3-6H,1H2,2H3;2-5H,1H2;2-6H,1H2
• InChIKey: JACRKIAYDUNVMZ-UHFFFAOYSA-N
• XLogP: 29.11
• TPSA: 138.65 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.66
LogP ≤ 5	29.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole?

The IUPAC name of 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole (CID 158856486) is 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole.

What is the SMILES notation for 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole?

The canonical SMILES for 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole is C=C(C)c1nc2ccccc2s1.C=C(c1ccccc1)c1nc2ccccc2s1.C=Cc1nc2cc(-c3ccccc3)ccc2s1.C=Cc1nc2cc(Cl)ccc2s1.C=Cc1nc2ccc(-c3ccccc3)cc2s1.C=Cc1nc2ccc(C(=O)OC)cc2s1.C=Cc1nc2ccc(OC)cc2s1.C=Cc1nc2ccccc2s1.

What is the InChIKey of 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole?

The InChIKey is JACRKIAYDUNVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H11NS.C11H9NO2S.C10H9NOS.C10H9NS.C9H6ClNS.C9H7NS/c1-11(12-7-3-2-4-8-12)15-16-13-9-5-6-10-14(13)17-15;1-2-15-16-13-10-12(8-9-14(13)17-15)11-6-4-3-5-7-11;1-2-15-16-13-9-8-12(10-14(13)17-15)11-6-4-3-5-7-11;1-3-10-12-8-5-4-7(11(13)14-2)6-9(8)15-10;1-3-10-11-8-5-4-7(12-2)6-9(8)13-10;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-2-9-11-7-5-6(10)3-4-8(7)12-9;1-2-9-10-7-5-3-4-6-8(7)11-9/h3*2-10H,1H2;3-6H,1H2,2H3;3-6H,1H2,2H3;3-6H,1H2,2H3;2-5H,1H2;2-6H,1H2.

What are the key properties of 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole?

5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole has a molecular weight of 1654.66 g/mol, XLogP of 29.11, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-ethenyl-1,3-benzothiazole;2-ethenyl-1,3-benzothiazole;2-ethenyl-6-methoxy-1,3-benzothiazole;2-ethenyl-5-phenyl-1,3-benzothiazole;2-ethenyl-6-phenyl-1,3-benzothiazole;methyl 2-ethenyl-1,3-benzothiazole-6-carboxylate;2-(1-phenylethenyl)-1,3-benzothiazole;2-prop-1-en-2-yl-1,3-benzothiazole is sourced from PubChem (CID 158856486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).