3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid

C28H38N2O2S2 — CID 71120704

IUPAC3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid
SMILESCCC(CC)c1ccc(N(Cc2ccc(C3CSC(CSCCC(=O)O)=N3)cc2)C(C)C)cc1
InChIInChI=1S/C28H38N2O2S2/c1-5-22(6-2)23-11-13-25(14-12-23)30(20(3)4)17-21-7-9-24(10-8-21)26-18-34-27(29-26)19-33-16-15-28(31)32/h7-14,20,22,26H,5-6,15-19H2,1-4H3,(H,31,32)
InChIKeyAVEYIWKNGUGMQJ-UHFFFAOYSA-N
MW498.76 g/mol
LogP7.40
Rot. Bonds13

About 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid

3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid (PubChem CID 71120704) has the molecular formula C28H38N2O2S2 and a molecular weight of 498.76 g/mol. Its IUPAC name is 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid
PubChem CID71120704
Molecular FormulaC28H38N2O2S2
Molecular Weight498.76 g/mol
Exact Mass498.24
IUPAC Name3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid
SMILESCCC(CC)c1ccc(N(Cc2ccc(C3CSC(CSCCC(=O)O)=N3)cc2)C(C)C)cc1
InChIInChI=1S/C28H38N2O2S2/c1-5-22(6-2)23-11-13-25(14-12-23)30(20(3)4)17-21-7-9-24(10-8-21)26-18-34-27(29-26)19-33-16-15-28(31)32/h7-14,20,22,26H,5-6,15-19H2,1-4H3,(H,31,32)
InChIKeyAVEYIWKNGUGMQJ-UHFFFAOYSA-N
XLogP7.40
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid (CID 71120704) is 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid is CCC(CC)c1ccc(N(Cc2ccc(C3CSC(CSCCC(=O)O)=N3)cc2)C(C)C)cc1.
What is the InChIKey of 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is AVEYIWKNGUGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S2/c1-5-22(6-2)23-11-13-25(14-12-23)30(20(3)4)17-21-7-9-24(10-8-21)26-18-34-27(29-26)19-33-16-15-28(31)32/h7-14,20,22,26H,5-6,15-19H2,1-4H3,(H,31,32).
What are the key properties of 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid?
3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 498.76 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-4,5-dihydro-1,3-thiazol-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 71120704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).