[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

C99H70Cl2N6O12S6 — CID 160897447

IUPAC[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-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(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1ccc(Cl)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1cccc(-c2nc3ccccc3s2)c1.C=CC(=O)Oc1ccccc1-c1nc2cc(Cl)ccc2s1
InChIInChI=1S/3C17H13NO2S.2C16H10ClNO2S.C16H11NO2S/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;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(19)20-13-8-7-10(17)9-11(13)16-18-12-5-3-4-6-14(12)21-16;1-2-15(19)20-13-6-4-3-5-11(13)16-18-12-9-10(17)7-8-14(12)21-16;1-2-15(18)19-12-7-5-6-11(10-12)16-17-13-8-3-4-9-14(13)20-16/h3*3-10H,1H2,2H3;2*2-9H,1H2;2-10H,1H2
InChIKeySPBFSDIDFKOKAL-UHFFFAOYSA-N
MW1798.99 g/mol
LogP26.72
Rot. Bonds18

About [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate (PubChem CID 160897447) has the molecular formula C99H70Cl2N6O12S6 and a molecular weight of 1798.99 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
PubChem CID160897447
Molecular FormulaC99H70Cl2N6O12S6
Molecular Weight1798.99 g/mol
Exact Mass1796.28
IUPAC Name[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-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(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1ccc(Cl)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1cccc(-c2nc3ccccc3s2)c1.C=CC(=O)Oc1ccccc1-c1nc2cc(Cl)ccc2s1
InChIInChI=1S/3C17H13NO2S.2C16H10ClNO2S.C16H11NO2S/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;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(19)20-13-8-7-10(17)9-11(13)16-18-12-5-3-4-6-14(12)21-16;1-2-15(19)20-13-6-4-3-5-11(13)16-18-12-9-10(17)7-8-14(12)21-16;1-2-15(18)19-12-7-5-6-11(10-12)16-17-13-8-3-4-9-14(13)20-16/h3*3-10H,1H2,2H3;2*2-9H,1H2;2-10H,1H2
InChIKeySPBFSDIDFKOKAL-UHFFFAOYSA-N
XLogP26.72
TPSA235.14 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001798.99
LogP ≤ 526.72
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 [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate (CID 160897447) is [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-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(C)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1ccc(Cl)cc1-c1nc2ccccc2s1.C=CC(=O)Oc1cccc(-c2nc3ccccc3s2)c1.C=CC(=O)Oc1ccccc1-c1nc2cc(Cl)ccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The InChIKey is SPBFSDIDFKOKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H13NO2S.2C16H10ClNO2S.C16H11NO2S/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;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(19)20-13-8-7-10(17)9-11(13)16-18-12-5-3-4-6-14(12)21-16;1-2-15(19)20-13-6-4-3-5-11(13)16-18-12-9-10(17)7-8-14(12)21-16;1-2-15(18)19-12-7-5-6-11(10-12)16-17-13-8-3-4-9-14(13)20-16/h3*3-10H,1H2,2H3;2*2-9H,1H2;2-10H,1H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate has a molecular weight of 1798.99 g/mol, XLogP of 26.72, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-4-chlorophenyl] prop-2-enoate;[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;[2-(5-chloro-1,3-benzothiazol-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 160897447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).