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

C18H19BrN4O3S — CID 175043564

IUPAC2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C18H19BrN4O3S/c1-11(2)9-26-18(25)14(8-23-6-5-20-10-23)21-16(24)17-22-13-4-3-12(19)7-15(13)27-17/h3-7,10-11,14H,8-9H2,1-2H3,(H,21,24)
InChIKeyBOVDYXCCTZLVDM-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.25
Rot. Bonds7

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

2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate (PubChem CID 175043564) has the molecular formula C18H19BrN4O3S and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
PubChem CID175043564
Molecular FormulaC18H19BrN4O3S
Molecular Weight451.35 g/mol
Exact Mass450.04
IUPAC Name2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C18H19BrN4O3S/c1-11(2)9-26-18(25)14(8-23-6-5-20-10-23)21-16(24)17-22-13-4-3-12(19)7-15(13)27-17/h3-7,10-11,14H,8-9H2,1-2H3,(H,21,24)
InChIKeyBOVDYXCCTZLVDM-UHFFFAOYSA-N
XLogP3.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042313
2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
CID 175046914
2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175039193
propan-2-yl 2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042143
ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175041299
2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate
CID 134154971
2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
CID 155543579
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
2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate
CID 175039155

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate?
The IUPAC name of 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate (CID 175043564) is 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate?
The canonical SMILES for 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate is CC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1.
What is the InChIKey of 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate?
The InChIKey is BOVDYXCCTZLVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3S/c1-11(2)9-26-18(25)14(8-23-6-5-20-10-23)21-16(24)17-22-13-4-3-12(19)7-15(13)27-17/h3-7,10-11,14H,8-9H2,1-2H3,(H,21,24).
What are the key properties of 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate?
2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate has a molecular weight of 451.35 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate is sourced from PubChem (CID 175043564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).