N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide

C19H16BrN3O2S — CID 46588771

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C19H16BrN3O2S/c20-13-4-3-5-14(9-13)23-11-12(8-18(23)24)19(25)21-10-17-22-15-6-1-2-7-16(15)26-17/h1-7,9,12H,8,10-11H2,(H,21,25)
InChIKeySUUZBLJQDLPSKY-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.73
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46588771) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46588771
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C19H16BrN3O2S/c20-13-4-3-5-14(9-13)23-11-12(8-18(23)24)19(25)21-10-17-22-15-6-1-2-7-16(15)26-17/h1-7,9,12H,8,10-11H2,(H,21,25)
InChIKeySUUZBLJQDLPSKY-UHFFFAOYSA-N
XLogP3.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-5-oxo-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 56557688
1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42952883
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 122322579
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 46823836
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 122262938
(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39044150
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide (CID 46588771) is N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCc1nc2ccccc2s1)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SUUZBLJQDLPSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c20-13-4-3-5-14(9-13)23-11-12(8-18(23)24)19(25)21-10-17-22-15-6-1-2-7-16(15)26-17/h1-7,9,12H,8,10-11H2,(H,21,25).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 430.33 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46588771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).