N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide

C13H15ClN2O2S — CID 953037

IUPACN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCOc1cc2sc(NC(=O)CC(C)C)nc2cc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-7(2)4-12(17)16-13-15-9-5-8(14)10(18-3)6-11(9)19-13/h5-7H,4H2,1-3H3,(H,15,16,17)
InChIKeyLKTXRVWBVKLAPE-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.94
Rot. Bonds4

About N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide

N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide (PubChem CID 953037) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
PubChem CID953037
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC NameN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCOc1cc2sc(NC(=O)CC(C)C)nc2cc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-7(2)4-12(17)16-13-15-9-5-8(14)10(18-3)6-11(9)19-13/h5-7H,4H2,1-3H3,(H,15,16,17)
InChIKeyLKTXRVWBVKLAPE-UHFFFAOYSA-N
XLogP3.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 46742320
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
5-chloro-6-methoxy-N-methyl-1,3-benzothiazol-2-amine
CID 82549306
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 40614059
(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 40604034
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-imidazol-1-ylbutanamide
CID 46969162
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 3582023
2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573061
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The IUPAC name of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide (CID 953037) is N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide is COc1cc2sc(NC(=O)CC(C)C)nc2cc1Cl.
What is the InChIKey of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The InChIKey is LKTXRVWBVKLAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-7(2)4-12(17)16-13-15-9-5-8(14)10(18-3)6-11(9)19-13/h5-7H,4H2,1-3H3,(H,15,16,17).
What are the key properties of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide?
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide has a molecular weight of 298.80 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 953037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).