2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid

C15H11BrN2O2S — CID 112707619

IUPAC2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1-c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C15H11BrN2O2S/c16-11-4-1-3-10(7-11)12-9-21-15(17-12)13-5-2-6-18(13)8-14(19)20/h1-7,9H,8H2,(H,19,20)
InChIKeyNZCRPYLYFLKTQS-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.13
Rot. Bonds4

About 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid

2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid (PubChem CID 112707619) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid
PubChem CID112707619
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1-c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C15H11BrN2O2S/c16-11-4-1-3-10(7-11)12-9-21-15(17-12)13-5-2-6-18(13)8-14(19)20/h1-7,9H,8H2,(H,19,20)
InChIKeyNZCRPYLYFLKTQS-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[2-(4-phenyl-1,3-thiazol-2-yl)pyrrol-1-yl]acetamide
CID 50837140
N-(3,4-difluorophenyl)-2-[2-(4-phenyl-1,3-thiazol-2-yl)pyrrol-1-yl]acetamide
CID 50837076
4-(3-bromophenyl)-2-(4-bromophenyl)-1,3-thiazole
CID 78907524
N,N-diethyl-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide
CID 53037462
N-(2-methoxy-5-methylphenyl)-2-[2-(4-phenyl-1,3-thiazol-2-yl)pyrrol-1-yl]acetamide
CID 53037423
4-(3-bromophenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole;hydrobromide
CID 137032183
1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
CID 46393435
4-(3-bromophenyl)-2-(3-methylphenyl)-1,3-thiazole
CID 78913074
4-(3-bromophenyl)-2-(5-bromothiophen-2-yl)-1,3-thiazole
CID 79838979
4-(3-bromophenyl)-2-(2-methylphenyl)-1,3-thiazole
CID 78908720
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 9173965
[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 24512255

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid (CID 112707619) is 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1-c1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid?
The InChIKey is NZCRPYLYFLKTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c16-11-4-1-3-10(7-11)12-9-21-15(17-12)13-5-2-6-18(13)8-14(19)20/h1-7,9H,8H2,(H,19,20).
What are the key properties of 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid?
2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid has a molecular weight of 363.24 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 112707619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).