tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate

C12H13ClN2O2S — CID 65142628

IUPACtert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C12H13ClN2O2S/c1-12(2,3)17-11(16)15-9-7(13)4-5-8-10(9)14-6-18-8/h4-6H,1-3H3,(H,15,16)
InChIKeyONTQXLCNLGOFEC-UHFFFAOYSA-N
MW284.77 g/mol
LogP4.30
Rot. Bonds1

About tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate

tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate (PubChem CID 65142628) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate
PubChem CID65142628
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Nametert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C12H13ClN2O2S/c1-12(2,3)17-11(16)15-9-7(13)4-5-8-10(9)14-6-18-8/h4-6H,1-3H3,(H,15,16)
InChIKeyONTQXLCNLGOFEC-UHFFFAOYSA-N
XLogP4.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(5-chloro-1,3-benzothiazol-4-yl)amino]cyclobutyl]carbamate
CID 103759396
tert-butyl N-([1,3]thiazolo[5,4-g][1,3]benzoxazol-2-yl)carbamate
CID 146371427
3-bromo-4-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)benzamide
CID 107999354
N-(5-chloro-1,3-benzothiazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 83192842
3-amino-4-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)benzamide
CID 43699875
methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79407021
5-chloro-N-(3-methylbutyl)-1,3-benzothiazol-4-amine
CID 43674780
2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide
CID 43699874
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 55114948
2-(1-aminocyclopentyl)-N-(5-chloro-1,3-benzothiazol-4-yl)acetamide
CID 64684608
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674854

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate (CID 65142628) is tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate is CC(C)(C)OC(=O)Nc1c(Cl)ccc2scnc12.
What is the InChIKey of tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate?
The InChIKey is ONTQXLCNLGOFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-12(2,3)17-11(16)15-9-7(13)4-5-8-10(9)14-6-18-8/h4-6H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate?
tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate has a molecular weight of 284.77 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate is sourced from PubChem (CID 65142628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).