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

C12H11BrN2O2S — CID 80575894

IUPAC2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NCc2ccccc2Br)n1
InChIInChI=1S/C12H11BrN2O2S/c13-10-4-2-1-3-8(10)6-14-12-15-9(7-18-12)5-11(16)17/h1-4,7H,5-6H2,(H,14,15)(H,16,17)
InChIKeyKIEBIGXLDHMRQF-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.14
Rot. Bonds5

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

2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80575894) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80575894
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NCc2ccccc2Br)n1
InChIInChI=1S/C12H11BrN2O2S/c13-10-4-2-1-3-8(10)6-14-12-15-9(7-18-12)5-11(16)17/h1-4,7H,5-6H2,(H,14,15)(H,16,17)
InChIKeyKIEBIGXLDHMRQF-UHFFFAOYSA-N
XLogP3.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-hydroxynaphthalen-1-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 9148727
2-[2-[2-(2-fluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 80575585
2-[2-[(2,5-difluorophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 80576016
2-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 9148773
2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 18706608
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-[2-(4-phenylanilino)-1,3-thiazol-4-yl]acetic acid
CID 58795522
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
2-[2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 112672169
2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
CID 80573782
2-[2-[(4-bromo-3-chlorobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 81290528
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid (CID 80575894) is 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NCc2ccccc2Br)n1.
What is the InChIKey of 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KIEBIGXLDHMRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-10-4-2-1-3-8(10)6-14-12-15-9(7-18-12)5-11(16)17/h1-4,7H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 327.20 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80575894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).