propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate

C17H17BrN4O3S — CID 175042313

IUPACpropan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C17H17BrN4O3S/c1-10(2)25-17(24)13(8-22-6-5-19-9-22)20-15(23)16-21-12-4-3-11(18)7-14(12)26-16/h3-7,9-10,13H,8H2,1-2H3,(H,20,23)
InChIKeyUMUHLZVQIXTCNC-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.01
Rot. Bonds6

About propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate

propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate (PubChem CID 175042313) has the molecular formula C17H17BrN4O3S and a molecular weight of 437.32 g/mol. Its IUPAC name is propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
PubChem CID175042313
Molecular FormulaC17H17BrN4O3S
Molecular Weight437.32 g/mol
Exact Mass436.02
IUPAC Namepropan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C17H17BrN4O3S/c1-10(2)25-17(24)13(8-22-6-5-19-9-22)20-15(23)16-21-12-4-3-11(18)7-14(12)26-16/h3-7,9-10,13H,8H2,1-2H3,(H,20,23)
InChIKeyUMUHLZVQIXTCNC-UHFFFAOYSA-N
XLogP3.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175043564
propan-2-yl 2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042143
2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
CID 175046914
ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175041299
2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175039193
propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134152409
5-bromo-N-(1-imidazol-1-ylpropan-2-yl)-2-methylbenzamide
CID 65311773
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 77083723
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
4,5-dibromo-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)thiophene-2-carboxamide
CID 78975141
N-(1-imidazol-1-ylpropan-2-yl)-5-methylthiophene-2-carboxamide
CID 47187508
2-amino-N-(2-imidazol-1-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 65349253

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate?
The IUPAC name of propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate (CID 175042313) is propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate.
What is the SMILES notation for propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate?
The canonical SMILES for propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate is CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1.
What is the InChIKey of propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate?
The InChIKey is UMUHLZVQIXTCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3S/c1-10(2)25-17(24)13(8-22-6-5-19-9-22)20-15(23)16-21-12-4-3-11(18)7-14(12)26-16/h3-7,9-10,13H,8H2,1-2H3,(H,20,23).
What are the key properties of propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate?
propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate has a molecular weight of 437.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate is sourced from PubChem (CID 175042313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).