2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide

C12H14BrN3OS — CID 54959098

IUPAC2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)Nc1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H14BrN3OS/c1-3-14-11(17)7(2)15-12-16-9-6-8(13)4-5-10(9)18-12/h4-7H,3H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVLBMFHFMFSZSIG-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.00
Rot. Bonds4

About 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide

2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide (PubChem CID 54959098) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
PubChem CID54959098
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)Nc1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H14BrN3OS/c1-3-14-11(17)7(2)15-12-16-9-6-8(13)4-5-10(9)18-12/h4-7H,3H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVLBMFHFMFSZSIG-UHFFFAOYSA-N
XLogP3.00
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 61478157
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-N-ethyl-N-methylpropanamide
CID 103112246
2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79143008
2-(5-bromo-2-nitroanilino)-N-ethylpropanamide
CID 65341502
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
CID 54960138
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192852

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide?
The IUPAC name of 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide (CID 54959098) is 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide is CCNC(=O)C(C)Nc1nc2cc(Br)ccc2s1.
What is the InChIKey of 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide?
The InChIKey is VLBMFHFMFSZSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-3-14-11(17)7(2)15-12-16-9-6-8(13)4-5-10(9)18-12/h4-7H,3H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide?
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide has a molecular weight of 328.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide is sourced from PubChem (CID 54959098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).