2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

C27H33N3O3S — CID 145489228

IUPAC2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C27H33N3O3S/c1-2-3-4-5-6-7-10-21-11-8-9-12-24(21)28-18-20-13-15-22(16-14-20)26(33)30-27-29-23(19-34-27)17-25(31)32/h8-9,11-16,19,28H,2-7,10,17-18H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyULRJAXRYLNKWEK-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.54
Rot. Bonds14

About 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145489228) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145489228
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C27H33N3O3S/c1-2-3-4-5-6-7-10-21-11-8-9-12-24(21)28-18-20-13-15-22(16-14-20)26(33)30-27-29-23(19-34-27)17-25(31)32/h8-9,11-16,19,28H,2-7,10,17-18H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyULRJAXRYLNKWEK-UHFFFAOYSA-N
XLogP6.54
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145489228) is 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is CCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ULRJAXRYLNKWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-2-3-4-5-6-7-10-21-11-8-9-12-24(21)28-18-20-13-15-22(16-14-20)26(33)30-27-29-23(19-34-27)17-25(31)32/h8-9,11-16,19,28H,2-7,10,17-18H2,1H3,(H,31,32)(H,29,30,33).
What are the key properties of 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 479.65 g/mol, XLogP of 6.54, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-octylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145489228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).