tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate

C21H25N3O4S — CID 55732039

IUPACtert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate
SMILESCC1(C)CC(=O)c2sc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)nc2C1
InChIInChI=1S/C21H25N3O4S/c1-20(2,3)28-19(27)22-13-8-6-12(7-9-13)17(26)24-18-23-14-10-21(4,5)11-15(25)16(14)29-18/h6-9H,10-11H2,1-5H3,(H,22,27)(H,23,24,26)
InChIKeyCABNXMPIDHXIJV-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate

tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate (PubChem CID 55732039) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate
PubChem CID55732039
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nametert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate
SMILESCC1(C)CC(=O)c2sc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)nc2C1
InChIInChI=1S/C21H25N3O4S/c1-20(2,3)28-19(27)22-13-8-6-12(7-9-13)17(26)24-18-23-14-10-21(4,5)11-15(25)16(14)29-18/h6-9H,10-11H2,1-5H3,(H,22,27)(H,23,24,26)
InChIKeyCABNXMPIDHXIJV-UHFFFAOYSA-N
XLogP4.90
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

4-[(E)-3-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 75361450
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7266998
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazole-2-carboxamide
CID 167772342
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide
CID 71880135
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methoxy-4-methylsulfanylbenzamide
CID 1307354
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 55850540
4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide
CID 135679688
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
CID 92660282
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide
CID 4053420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate (CID 55732039) is tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate is CC1(C)CC(=O)c2sc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)nc2C1.
What is the InChIKey of tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate?
The InChIKey is CABNXMPIDHXIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-20(2,3)28-19(27)22-13-8-6-12(7-9-13)17(26)24-18-23-14-10-21(4,5)11-15(25)16(14)29-18/h6-9H,10-11H2,1-5H3,(H,22,27)(H,23,24,26).
What are the key properties of tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate has a molecular weight of 415.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55732039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).