S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate

C25H27BN2O3S3 — CID 10006544

IUPACS-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate
SMILESCC1(C)SC(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3s2)=NC1C(=O)Sc1ccccc1
InChIInChI=1S/C25H27BN2O3S3/c1-23(2)19(22(29)32-16-10-8-7-9-11-16)28-21(34-23)20-27-17-13-12-15(14-18(17)33-20)26-30-24(3,4)25(5,6)31-26/h7-14,19H,1-6H3
InChIKeyCBIIYAMYQKCWAJ-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.55
Rot. Bonds4

About S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate

S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate (PubChem CID 10006544) has the molecular formula C25H27BN2O3S3 and a molecular weight of 510.52 g/mol. Its IUPAC name is S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate
PubChem CID10006544
Molecular FormulaC25H27BN2O3S3
Molecular Weight510.52 g/mol
Exact Mass510.13
IUPAC NameS-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate
SMILESCC1(C)SC(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3s2)=NC1C(=O)Sc1ccccc1
InChIInChI=1S/C25H27BN2O3S3/c1-23(2)19(22(29)32-16-10-8-7-9-11-16)28-21(34-23)20-27-17-13-12-15(14-18(17)33-20)26-30-24(3,4)25(5,6)31-26/h7-14,19H,1-6H3
InChIKeyCBIIYAMYQKCWAJ-UHFFFAOYSA-N
XLogP5.55
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate?
The IUPAC name of S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate (CID 10006544) is S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate is CC1(C)SC(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3s2)=NC1C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate?
The InChIKey is CBIIYAMYQKCWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN2O3S3/c1-23(2)19(22(29)32-16-10-8-7-9-11-16)28-21(34-23)20-27-17-13-12-15(14-18(17)33-20)26-30-24(3,4)25(5,6)31-26/h7-14,19H,1-6H3.
What are the key properties of S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate?
S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate has a molecular weight of 510.52 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 10006544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).