[4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate

C28H17N3O2S2 — CID 4646251

IUPAC[4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1)c1cccnc1
InChIInChI=1S/C28H17N3O2S2/c32-28(19-6-5-15-29-17-19)33-20-13-11-18(12-14-20)16-21(26-30-22-7-1-3-9-24(22)34-26)27-31-23-8-2-4-10-25(23)35-27/h1-17H
InChIKeyASSUOPWZIQGGTH-UHFFFAOYSA-N
MW491.60 g/mol
LogP7.11
Rot. Bonds5

About [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate

[4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate (PubChem CID 4646251) has the molecular formula C28H17N3O2S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate
PubChem CID4646251
Molecular FormulaC28H17N3O2S2
Molecular Weight491.60 g/mol
Exact Mass491.08
IUPAC Name[4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1)c1cccnc1
InChIInChI=1S/C28H17N3O2S2/c32-28(19-6-5-15-29-17-19)33-20-13-11-18(12-14-20)16-21(26-30-22-7-1-3-9-24(22)34-26)27-31-23-8-2-4-10-25(23)35-27/h1-17H
InChIKeyASSUOPWZIQGGTH-UHFFFAOYSA-N
XLogP7.11
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 3626172
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate
CID 3577359
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
[4-[(Z)-(naphthalen-2-ylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 6266025
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methoxybenzoate
CID 4637256
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate (CID 4646251) is [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate is O=C(Oc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1)c1cccnc1.
What is the InChIKey of [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate?
The InChIKey is ASSUOPWZIQGGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O2S2/c32-28(19-6-5-15-29-17-19)33-20-13-11-18(12-14-20)16-21(26-30-22-7-1-3-9-24(22)34-26)27-31-23-8-2-4-10-25(23)35-27/h1-17H.
What are the key properties of [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate?
[4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate has a molecular weight of 491.60 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 4646251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).