[2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C19H18BrN5O4S — CID 67256342

IUPAC[2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(C(=O)N1CCCC1C(=O)Nc1cn2cc(Br)sc2n1)c1ccccc1
InChIInChI=1S/C19H18BrN5O4S/c20-13-9-24-10-14(22-18(24)30-13)21-16(26)12-7-4-8-25(12)17(27)15(23-19(28)29)11-5-2-1-3-6-11/h1-3,5-6,9-10,12,15,23H,4,7-8H2,(H,21,26)(H,28,29)
InChIKeyLGUYBDPWIGKVBC-UHFFFAOYSA-N
MW492.36 g/mol
LogP3.10
Rot. Bonds5

About [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 67256342) has the molecular formula C19H18BrN5O4S and a molecular weight of 492.36 g/mol. Its IUPAC name is [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID67256342
Molecular FormulaC19H18BrN5O4S
Molecular Weight492.36 g/mol
Exact Mass491.03
IUPAC Name[2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(C(=O)N1CCCC1C(=O)Nc1cn2cc(Br)sc2n1)c1ccccc1
InChIInChI=1S/C19H18BrN5O4S/c20-13-9-24-10-14(22-18(24)30-13)21-16(26)12-7-4-8-25(12)17(27)15(23-19(28)29)11-5-2-1-3-6-11/h1-3,5-6,9-10,12,15,23H,4,7-8H2,(H,21,26)(H,28,29)
InChIKeyLGUYBDPWIGKVBC-UHFFFAOYSA-N
XLogP3.10
TPSA116.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 58310410
[2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 134281200
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
[(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 70812785
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
1-(2-benzamido-2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 22665693
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
[(1R)-2-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 134281272
1-(2-amino-2-phenylacetyl)-N-methylpyrrolidine-2-carboxamide
CID 60953274
[2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 134281071
[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 155059281

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 67256342) is [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is O=C(O)NC(C(=O)N1CCCC1C(=O)Nc1cn2cc(Br)sc2n1)c1ccccc1.
What is the InChIKey of [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is LGUYBDPWIGKVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O4S/c20-13-9-24-10-14(22-18(24)30-13)21-16(26)12-7-4-8-25(12)17(27)15(23-19(28)29)11-5-2-1-3-6-11/h1-3,5-6,9-10,12,15,23H,4,7-8H2,(H,21,26)(H,28,29).
What are the key properties of [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
[2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 492.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67256342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).