N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide

C15H12BrN3O2S2 — CID 51963667

IUPACN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(Br)s1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H12BrN3O2S2/c1-8(17-14(21)11-6-7-12(16)22-11)13(20)19-15-18-9-4-2-3-5-10(9)23-15/h2-8H,1H3,(H,17,21)(H,18,19,20)/t8-/m0/s1
InChIKeyTZXFBSZOXVAJMA-QMMMGPOBSA-N
MW410.32 g/mol
LogP3.88
Rot. Bonds4

About N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide

N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide (PubChem CID 51963667) has the molecular formula C15H12BrN3O2S2 and a molecular weight of 410.32 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
PubChem CID51963667
Molecular FormulaC15H12BrN3O2S2
Molecular Weight410.32 g/mol
Exact Mass408.96
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(Br)s1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H12BrN3O2S2/c1-8(17-14(21)11-6-7-12(16)22-11)13(20)19-15-18-9-4-2-3-5-10(9)23-15/h2-8H,1H3,(H,17,21)(H,18,19,20)/t8-/m0/s1
InChIKeyTZXFBSZOXVAJMA-QMMMGPOBSA-N
XLogP3.88
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 55832504
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 17428438
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085
5-bromo-N-[1-(4-iodoanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55831882
5-bromo-N-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 55833327
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 42580675
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395725
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53371206
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide (CID 51963667) is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide is C[C@H](NC(=O)c1ccc(Br)s1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide?
The InChIKey is TZXFBSZOXVAJMA-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12BrN3O2S2/c1-8(17-14(21)11-6-7-12(16)22-11)13(20)19-15-18-9-4-2-3-5-10(9)23-15/h2-8H,1H3,(H,17,21)(H,18,19,20)/t8-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide?
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide has a molecular weight of 410.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 51963667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).