[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C18H16BrN3OS — CID 24512255

IUPAC[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2csc(-c3cccc(Br)c3)n2)c[nH]1)N1CCCC1
InChIInChI=1S/C18H16BrN3OS/c19-14-5-3-4-12(8-14)17-21-16(11-24-17)13-9-15(20-10-13)18(23)22-6-1-2-7-22/h3-5,8-11,20H,1-2,6-7H2
InChIKeyLBQVHZWSUVZFLO-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.80
Rot. Bonds3

About [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 24512255) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID24512255
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2csc(-c3cccc(Br)c3)n2)c[nH]1)N1CCCC1
InChIInChI=1S/C18H16BrN3OS/c19-14-5-3-4-12(8-14)17-21-16(11-24-17)13-9-15(20-10-13)18(23)22-6-1-2-7-22/h3-5,8-11,20H,1-2,6-7H2
InChIKeyLBQVHZWSUVZFLO-UHFFFAOYSA-N
XLogP4.80
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 9208822
N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 9209264
5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(thiazol-2-ylmethyl)-1H-indole-2-carboxamide
CID 15604947
5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(thiazol-5-ylmethyl)-1H-indole-2-carboxamide
CID 15605087
N-(2,4-dimethylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 16296807
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyridine-2-carboxamide
CID 84462506
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 123535285
2-bromo-N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)benzamide
CID 7119145
4-bromo-N-[4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 17535659
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 110445340
N-(3-(4-(5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl)thiazol-2-yl)phenyl)acetamide
CID 71086762
3-bromo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzamide
CID 24241766

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 24512255) is [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(-c2csc(-c3cccc(Br)c3)n2)c[nH]1)N1CCCC1.
What is the InChIKey of [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LBQVHZWSUVZFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c19-14-5-3-4-12(8-14)17-21-16(11-24-17)13-9-15(20-10-13)18(23)22-6-1-2-7-22/h3-5,8-11,20H,1-2,6-7H2.
What are the key properties of [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 402.32 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 24512255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).