bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

C100H74N6O12S6 — CID 159032056

IUPACbis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.C=C(C)C(=O)Oc1cccc(-c2nc3ccccc3s2)c1.C=CC(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.C=CC(=O)Oc1ccc(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1ccc(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/4C17H13NO2S.2C16H11NO2S/c1-11(2)17(19)20-13-7-5-6-12(10-13)16-18-14-8-3-4-9-15(14)21-16;1-11(2)17(19)20-13-9-7-12(8-10-13)16-18-14-5-3-4-6-15(14)21-16;2*1-3-16(19)20-14-9-8-11(2)10-12(14)17-18-13-6-4-5-7-15(13)21-17;1-2-15(18)19-12-7-5-6-11(10-12)16-17-13-8-3-4-9-14(13)20-16;1-2-15(18)19-12-9-7-11(8-10-12)16-17-13-5-3-4-6-14(13)20-16/h4*3-10H,1H2,2H3;2*2-10H,1H2
InChIKeyJUZVCIBLSVRJRZ-UHFFFAOYSA-N
MW1744.12 g/mol
LogP25.73
Rot. Bonds18

About bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate (PubChem CID 159032056) has the molecular formula C100H74N6O12S6 and a molecular weight of 1744.12 g/mol. Its IUPAC name is bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Namebis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
PubChem CID159032056
Molecular FormulaC100H74N6O12S6
Molecular Weight1744.12 g/mol
Exact Mass1742.37
IUPAC Namebis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.C=C(C)C(=O)Oc1cccc(-c2nc3ccccc3s2)c1.C=CC(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.C=CC(=O)Oc1ccc(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1ccc(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/4C17H13NO2S.2C16H11NO2S/c1-11(2)17(19)20-13-7-5-6-12(10-13)16-18-14-8-3-4-9-15(14)21-16;1-11(2)17(19)20-13-9-7-12(8-10-13)16-18-14-5-3-4-6-15(14)21-16;2*1-3-16(19)20-14-9-8-11(2)10-12(14)17-18-13-6-4-5-7-15(13)21-17;1-2-15(18)19-12-7-5-6-11(10-12)16-17-13-8-3-4-9-14(13)20-16;1-2-15(18)19-12-9-7-11(8-10-12)16-17-13-5-3-4-6-14(13)20-16/h4*3-10H,1H2,2H3;2*2-10H,1H2
InChIKeyJUZVCIBLSVRJRZ-UHFFFAOYSA-N
XLogP25.73
TPSA235.14 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.12
LogP ≤ 525.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The IUPAC name of bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate (CID 159032056) is bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.C=C(C)C(=O)Oc1cccc(-c2nc3ccccc3s2)c1.C=CC(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.C=CC(=O)Oc1ccc(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1ccc(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The InChIKey is JUZVCIBLSVRJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H13NO2S.2C16H11NO2S/c1-11(2)17(19)20-13-7-5-6-12(10-13)16-18-14-8-3-4-9-15(14)21-16;1-11(2)17(19)20-13-9-7-12(8-10-13)16-18-14-5-3-4-6-15(14)21-16;2*1-3-16(19)20-14-9-8-11(2)10-12(14)17-18-13-6-4-5-7-15(13)21-17;1-2-15(18)19-12-7-5-6-11(10-12)16-17-13-8-3-4-9-14(13)20-16;1-2-15(18)19-12-9-7-11(8-10-12)16-17-13-5-3-4-6-14(13)20-16/h4*3-10H,1H2,2H3;2*2-10H,1H2.
What are the key properties of bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate has a molecular weight of 1744.12 g/mol, XLogP of 25.73, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-(1,3-benzothiazol-2-yl)-4-methylphenyl] prop-2-enoate);[3-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;[3-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate;[4-(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 159032056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).