2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide

C12H12ClN3O3S — CID 43328820

IUPAC2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
SMILESCOc1ccc2nc(NC(=O)NC(=O)C(C)Cl)sc2c1
InChIInChI=1S/C12H12ClN3O3S/c1-6(13)10(17)15-11(18)16-12-14-8-4-3-7(19-2)5-9(8)20-12/h3-6H,1-2H3,(H2,14,15,16,17,18)
InChIKeyXXJPKXJQTPRXDF-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.58
Rot. Bonds3

About 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide

2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide (PubChem CID 43328820) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
PubChem CID43328820
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
SMILESCOc1ccc2nc(NC(=O)NC(=O)C(C)Cl)sc2c1
InChIInChI=1S/C12H12ClN3O3S/c1-6(13)10(17)15-11(18)16-12-14-8-4-3-7(19-2)5-9(8)20-12/h3-6H,1-2H3,(H2,14,15,16,17,18)
InChIKeyXXJPKXJQTPRXDF-UHFFFAOYSA-N
XLogP2.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide
CID 28662124
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
1-(2,3-dichlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
CID 4206727
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 20885064
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide?
The IUPAC name of 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide (CID 43328820) is 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide.
What is the SMILES notation for 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide?
The canonical SMILES for 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide is COc1ccc2nc(NC(=O)NC(=O)C(C)Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide?
The InChIKey is XXJPKXJQTPRXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-6(13)10(17)15-11(18)16-12-14-8-4-3-7(19-2)5-9(8)20-12/h3-6H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide?
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide has a molecular weight of 313.77 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide is sourced from PubChem (CID 43328820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).