tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

C22H24ClN3O3S — CID 57128842

IUPACtert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(N(Cl)C(=O)OC(C)(C)C)sc3c2)c(C)c1
InChIInChI=1S/C22H24ClN3O3S/c1-12-9-13(2)18(14(3)10-12)25-19(27)15-7-8-16-17(11-15)30-20(24-16)26(23)21(28)29-22(4,5)6/h7-11H,1-6H3,(H,25,27)
InChIKeyCJDPBCMTPNHOLO-UHFFFAOYSA-N
MW445.97 g/mol
LogP6.37
Rot. Bonds3

About tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 57128842) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID57128842
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Nametert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(N(Cl)C(=O)OC(C)(C)C)sc3c2)c(C)c1
InChIInChI=1S/C22H24ClN3O3S/c1-12-9-13(2)18(14(3)10-12)25-19(27)15-7-8-16-17(11-15)30-20(24-16)26(23)21(28)29-22(4,5)6/h7-11H,1-6H3,(H,25,27)
InChIKeyCJDPBCMTPNHOLO-UHFFFAOYSA-N
XLogP6.37
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634131
2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634502
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634534
2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634228
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634262
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634325
4-N-tert-butyl-1-N-(2,4,6-trimethylphenyl)benzene-1,4-dicarboxamide
CID 48845732
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
2-amino-N-(2-ethyl-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 110451251
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate (CID 57128842) is tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate is Cc1cc(C)c(NC(=O)c2ccc3nc(N(Cl)C(=O)OC(C)(C)C)sc3c2)c(C)c1.
What is the InChIKey of tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is CJDPBCMTPNHOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-12-9-13(2)18(14(3)10-12)25-19(27)15-7-8-16-17(11-15)30-20(24-16)26(23)21(28)29-22(4,5)6/h7-11H,1-6H3,(H,25,27).
What are the key properties of tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 445.97 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 57128842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).