2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid

C16H18N2O3S — CID 119351570

IUPAC2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid
SMILESCc1nc(CCCC(=O)Nc2cccc(CC(=O)O)c2)cs1
InChIInChI=1S/C16H18N2O3S/c1-11-17-14(10-22-11)6-3-7-15(19)18-13-5-2-4-12(8-13)9-16(20)21/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeySZQKMBWZYDUJEH-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.04
Rot. Bonds7

About 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid

2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid (PubChem CID 119351570) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid
PubChem CID119351570
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid
SMILESCc1nc(CCCC(=O)Nc2cccc(CC(=O)O)c2)cs1
InChIInChI=1S/C16H18N2O3S/c1-11-17-14(10-22-11)6-3-7-15(19)18-13-5-2-4-12(8-13)9-16(20)21/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeySZQKMBWZYDUJEH-UHFFFAOYSA-N
XLogP3.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
CID 120528347
N-[4-(2-hydroxyethyl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)butanamide
CID 111837676
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
N-[3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]butanamide
CID 87026123
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351665
2-[3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351782
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
CID 120688421
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-phenylbutanamide
CID 2978695
N-(3-acetamidophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16909116
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
CID 120530435

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid (CID 119351570) is 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid is Cc1nc(CCCC(=O)Nc2cccc(CC(=O)O)c2)cs1.
What is the InChIKey of 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid?
The InChIKey is SZQKMBWZYDUJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-17-14(10-22-11)6-3-7-15(19)18-13-5-2-4-12(8-13)9-16(20)21/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid?
2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid is sourced from PubChem (CID 119351570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).