tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate

C20H21IN2O3S — CID 132943126

IUPACtert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate
SMILESCOc1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)c(I)c3)sc2c1
InChIInChI=1S/C20H21IN2O3S/c1-20(2,3)26-19(24)23(4)16-9-6-12(10-14(16)21)18-22-15-8-7-13(25-5)11-17(15)27-18/h6-11H,1-5H3
InChIKeyFTKFEPSRRMCCIW-UHFFFAOYSA-N
MW496.37 g/mol
LogP5.95
Rot. Bonds3

About tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate

tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate (PubChem CID 132943126) has the molecular formula C20H21IN2O3S and a molecular weight of 496.37 g/mol. Its IUPAC name is tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate
PubChem CID132943126
Molecular FormulaC20H21IN2O3S
Molecular Weight496.37 g/mol
Exact Mass496.03
IUPAC Nametert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate
SMILESCOc1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)c(I)c3)sc2c1
InChIInChI=1S/C20H21IN2O3S/c1-20(2,3)26-19(24)23(4)16-9-6-12(10-14(16)21)18-22-15-8-7-13(25-5)11-17(15)27-18/h6-11H,1-5H3
InChIKeyFTKFEPSRRMCCIW-UHFFFAOYSA-N
XLogP5.95
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-benzothiazol-6-yl)carbamate
CID 150876946
tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate
CID 155151124
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide
CID 89368029
tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate
CID 122413481
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate (CID 132943126) is tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate is COc1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)c(I)c3)sc2c1.
What is the InChIKey of tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate?
The InChIKey is FTKFEPSRRMCCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O3S/c1-20(2,3)26-19(24)23(4)16-9-6-12(10-14(16)21)18-22-15-8-7-13(25-5)11-17(15)27-18/h6-11H,1-5H3.
What are the key properties of tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate?
tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate has a molecular weight of 496.37 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 132943126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).