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

C24H20N4O3S2 — CID 59160976

IUPAC4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid
SMILES[C-]#[N+]c1c(C)nc(SCc2csc(-c3ccc(C(=O)O)cc3)n2)c(C#N)c1C1CCCCO1
InChIInChI=1S/C24H20N4O3S2/c1-14-21(26-2)20(19-5-3-4-10-31-19)18(11-25)23(27-14)33-13-17-12-32-22(28-17)15-6-8-16(9-7-15)24(29)30/h6-9,12,19H,3-5,10,13H2,1H3,(H,29,30)
InChIKeyBGIXQBYKNNXCPF-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.17
Rot. Bonds6

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

4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 59160976) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID59160976
Molecular FormulaC24H20N4O3S2
Molecular Weight476.58 g/mol
Exact Mass476.10
IUPAC Name4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid
SMILES[C-]#[N+]c1c(C)nc(SCc2csc(-c3ccc(C(=O)O)cc3)n2)c(C#N)c1C1CCCCO1
InChIInChI=1S/C24H20N4O3S2/c1-14-21(26-2)20(19-5-3-4-10-31-19)18(11-25)23(27-14)33-13-17-12-32-22(28-17)15-6-8-16(9-7-15)24(29)30/h6-9,12,19H,3-5,10,13H2,1H3,(H,29,30)
InChIKeyBGIXQBYKNNXCPF-UHFFFAOYSA-N
XLogP6.17
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid (CID 59160976) is 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid is [C-]#[N+]c1c(C)nc(SCc2csc(-c3ccc(C(=O)O)cc3)n2)c(C#N)c1C1CCCCO1.
What is the InChIKey of 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is BGIXQBYKNNXCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c1-14-21(26-2)20(19-5-3-4-10-31-19)18(11-25)23(27-14)33-13-17-12-32-22(28-17)15-6-8-16(9-7-15)24(29)30/h6-9,12,19H,3-5,10,13H2,1H3,(H,29,30).
What are the key properties of 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid?
4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 476.58 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 59160976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).