5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole

C30H24BClN4O2S2 — CID 174003114

IUPAC5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole
SMILESCC1(C)OB(c2ccc3sc(-c4ccncc4)nc3c2)OC1(C)Cc1cc(-c2nc3cc(Cl)ccc3s2)ccn1
InChIInChI=1S/C30H24BClN4O2S2/c1-29(2)30(3,17-22-14-19(10-13-34-22)28-36-24-16-21(32)5-7-26(24)40-28)38-31(37-29)20-4-6-25-23(15-20)35-27(39-25)18-8-11-33-12-9-18/h4-16H,17H2,1-3H3
InChIKeyHHKPJJSYVLMQGS-UHFFFAOYSA-N
MW582.95 g/mol
LogP7.21
Rot. Bonds5

About 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole

5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole (PubChem CID 174003114) has the molecular formula C30H24BClN4O2S2 and a molecular weight of 582.95 g/mol. Its IUPAC name is 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole
PubChem CID174003114
Molecular FormulaC30H24BClN4O2S2
Molecular Weight582.95 g/mol
Exact Mass582.11
IUPAC Name5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole
SMILESCC1(C)OB(c2ccc3sc(-c4ccncc4)nc3c2)OC1(C)Cc1cc(-c2nc3cc(Cl)ccc3s2)ccn1
InChIInChI=1S/C30H24BClN4O2S2/c1-29(2)30(3,17-22-14-19(10-13-34-22)28-36-24-16-21(32)5-7-26(24)40-28)38-31(37-29)20-4-6-25-23(15-20)35-27(39-25)18-8-11-33-12-9-18/h4-16H,17H2,1-3H3
InChIKeyHHKPJJSYVLMQGS-UHFFFAOYSA-N
XLogP7.21
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole (CID 174003114) is 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole is CC1(C)OB(c2ccc3sc(-c4ccncc4)nc3c2)OC1(C)Cc1cc(-c2nc3cc(Cl)ccc3s2)ccn1.
What is the InChIKey of 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole?
The InChIKey is HHKPJJSYVLMQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BClN4O2S2/c1-29(2)30(3,17-22-14-19(10-13-34-22)28-36-24-16-21(32)5-7-26(24)40-28)38-31(37-29)20-4-6-25-23(15-20)35-27(39-25)18-8-11-33-12-9-18/h4-16H,17H2,1-3H3.
What are the key properties of 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole?
5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole has a molecular weight of 582.95 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[[4,5,5-trimethyl-2-(2-pyridin-4-yl-1,3-benzothiazol-5-yl)-1,3,2-dioxaborolan-4-yl]methyl]-4-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 174003114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).