4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid

C23H19N5O3S2 — CID 59160977

About 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid

4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 59160977) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid
• PubChem CID: 59160977
• Molecular Formula: C23H19N5O3S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.09
• IUPAC Name: 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(C(=O)O)cc3)n2)c(C#N)c1C1CCCCO1
• InChI: InChI=1S/C23H19N5O3S2/c1-26-19-18(17-4-2-3-9-31-17)16(10-24)22(28-20(19)25)33-12-15-11-32-21(27-15)13-5-7-14(8-6-13)23(29)30/h5-8,11,17H,2-4,9,12H2,(H2,25,28)(H,29,30)
• InChIKey: JTRVPCAGKAUAIM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid?

The IUPAC name of 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid (CID 59160977) is 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid?

The canonical SMILES for 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid is [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(C(=O)O)cc3)n2)c(C#N)c1C1CCCCO1.

What is the InChIKey of 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid?

The InChIKey is JTRVPCAGKAUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-26-19-18(17-4-2-3-9-31-17)16(10-24)22(28-20(19)25)33-12-15-11-32-21(27-15)13-5-7-14(8-6-13)23(29)30/h5-8,11,17H,2-4,9,12H2,(H2,25,28)(H,29,30).

What are the key properties of 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid?

4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 477.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-amino-3-cyano-5-isocyano-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 59160977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).