benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C24H26BClN2O4S — CID 170813060

IUPACbenzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3nc(Cl)sc3c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H26BClN2O4S/c1-23(2)24(3,4)32-25(31-23)18(12-17-10-11-19-20(13-17)33-21(26)28-19)14-27-22(29)30-15-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,27,29)
InChIKeyPZCXKRPSGKMJNV-UHFFFAOYSA-N
MW484.81 g/mol
LogP5.89
Rot. Bonds6

About benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813060) has the molecular formula C24H26BClN2O4S and a molecular weight of 484.81 g/mol. Its IUPAC name is benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813060
Molecular FormulaC24H26BClN2O4S
Molecular Weight484.81 g/mol
Exact Mass484.14
IUPAC Namebenzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3nc(Cl)sc3c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H26BClN2O4S/c1-23(2)24(3,4)32-25(31-23)18(12-17-10-11-19-20(13-17)33-21(26)28-19)14-27-22(29)30-15-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,27,29)
InChIKeyPZCXKRPSGKMJNV-UHFFFAOYSA-N
XLogP5.89
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813494
benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812982
benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471
benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813128
benzyl N-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813499
benzyl N-[3-(3-bromo-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813779
benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813841
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
benzyl N-[3-(3-fluoro-4-hydrazinylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812805
benzyl N-[3-(3-fluoro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812722
benzyl N-[3-(1H-indol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813001

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813060) is benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc3nc(Cl)sc3c2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is PZCXKRPSGKMJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BClN2O4S/c1-23(2)24(3,4)32-25(31-23)18(12-17-10-11-19-20(13-17)33-21(26)28-19)14-27-22(29)30-15-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,27,29).
What are the key properties of benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 484.81 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).