4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid

C24H23N3O5S — CID 88999104

IUPAC4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)c(N=O)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C24H23N3O5S/c1-13(25-26-22(29)15-7-10-17(23(30)31)19(11-15)27-32)18-12-33-21(20(18)28)14-5-8-16(9-6-14)24(2,3)4/h5-12,28H,1-4H3,(H,26,29)(H,30,31)/b25-13+
InChIKeyLCUITJCPAJZUOR-DHRITJCHSA-N
MW465.53 g/mol
LogP5.67
Rot. Bonds6

About 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid

4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid (PubChem CID 88999104) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid.

Molecular Properties

Compound Name4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid
PubChem CID88999104
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)c(N=O)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C24H23N3O5S/c1-13(25-26-22(29)15-7-10-17(23(30)31)19(11-15)27-32)18-12-33-21(20(18)28)14-5-8-16(9-6-14)24(2,3)4/h5-12,28H,1-4H3,(H,26,29)(H,30,31)/b25-13+
InChIKeyLCUITJCPAJZUOR-DHRITJCHSA-N
XLogP5.67
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid?
The IUPAC name of 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid (CID 88999104) is 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid.
What is the SMILES notation for 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid?
The canonical SMILES for 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid is C/C(=N\NC(=O)c1ccc(C(=O)O)c(N=O)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid?
The InChIKey is LCUITJCPAJZUOR-DHRITJCHSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-13(25-26-22(29)15-7-10-17(23(30)31)19(11-15)27-32)18-12-33-21(20(18)28)14-5-8-16(9-6-14)24(2,3)4/h5-12,28H,1-4H3,(H,26,29)(H,30,31)/b25-13+.
What are the key properties of 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid?
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid has a molecular weight of 465.53 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid is sourced from PubChem (CID 88999104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).