3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid

C18H18N4O3S2 — CID 87682710

IUPAC3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(CCC(=O)O)cc3)n2)s1
InChIInChI=1S/C18H18N4O3S2/c1-10-16(27-18(19-10)20-11(2)23)14-9-26-17(22-14)21-13-6-3-12(4-7-13)5-8-15(24)25/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,22)(H,24,25)(H,19,20,23)
InChIKeyLLZDBGRTPMCHDM-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.29
Rot. Bonds7

About 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid

3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid (PubChem CID 87682710) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
PubChem CID87682710
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(CCC(=O)O)cc3)n2)s1
InChIInChI=1S/C18H18N4O3S2/c1-10-16(27-18(19-10)20-11(2)23)14-9-26-17(22-14)21-13-6-3-12(4-7-13)5-8-15(24)25/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,22)(H,24,25)(H,19,20,23)
InChIKeyLLZDBGRTPMCHDM-UHFFFAOYSA-N
XLogP4.29
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid (CID 87682710) is 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid is CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(CCC(=O)O)cc3)n2)s1.
What is the InChIKey of 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The InChIKey is LLZDBGRTPMCHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-10-16(27-18(19-10)20-11(2)23)14-9-26-17(22-14)21-13-6-3-12(4-7-13)5-8-15(24)25/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,22)(H,24,25)(H,19,20,23).
What are the key properties of 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid has a molecular weight of 402.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 87682710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).