N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide

C17H15BrN4O3S2 — CID 55832504

IUPACN-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)C(C)NC(=O)c3ccc(Br)s3)sc2c1
InChIInChI=1S/C17H15BrN4O3S2/c1-8(19-16(25)12-5-6-14(18)26-12)15(24)22-17-21-11-4-3-10(20-9(2)23)7-13(11)27-17/h3-8H,1-2H3,(H,19,25)(H,20,23)(H,21,22,24)
InChIKeyGKVPLOJPNJKJTN-UHFFFAOYSA-N
MW467.37 g/mol
LogP3.84
Rot. Bonds5

About N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide

N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide (PubChem CID 55832504) has the molecular formula C17H15BrN4O3S2 and a molecular weight of 467.37 g/mol. Its IUPAC name is N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
PubChem CID55832504
Molecular FormulaC17H15BrN4O3S2
Molecular Weight467.37 g/mol
Exact Mass465.98
IUPAC NameN-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)C(C)NC(=O)c3ccc(Br)s3)sc2c1
InChIInChI=1S/C17H15BrN4O3S2/c1-8(19-16(25)12-5-6-14(18)26-12)15(24)22-17-21-11-4-3-10(20-9(2)23)7-13(11)27-17/h3-8H,1-2H3,(H,19,25)(H,20,23)(H,21,22,24)
InChIKeyGKVPLOJPNJKJTN-UHFFFAOYSA-N
XLogP3.84
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetamido-1,3-benzothiazol-6-yl)-5-bromothiophene-2-carboxamide
CID 55769726
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 51963667
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
CID 119277664
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 17428438
5-bromo-N-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 55833327
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
N-(6-acetamido-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 4557017
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 3704578
5-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 20932194
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-amino-1-methylpyrazole-4-carboxamide
CID 110452114

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide?
The IUPAC name of N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide (CID 55832504) is N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide is CC(=O)Nc1ccc2nc(NC(=O)C(C)NC(=O)c3ccc(Br)s3)sc2c1.
What is the InChIKey of N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide?
The InChIKey is GKVPLOJPNJKJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3S2/c1-8(19-16(25)12-5-6-14(18)26-12)15(24)22-17-21-11-4-3-10(20-9(2)23)7-13(11)27-17/h3-8H,1-2H3,(H,19,25)(H,20,23)(H,21,22,24).
What are the key properties of N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide?
N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide has a molecular weight of 467.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 55832504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).