[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate

C24H27N3O6S — CID 172972438

IUPAC[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)c([NH2+][O-])c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.O
InChIInChI=1S/C24H25N3O5S.H2O/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,27H2,1-4H3,(H,26,29)(H,30,31);1H2/b25-13+;
InChIKeyGVXINCLFVJOYTN-FEIRLWDVSA-N
MW485.56 g/mol
LogP3.14
Rot. Bonds6

About [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate

[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate (PubChem CID 172972438) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate.

Molecular Properties

Compound Name[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate
PubChem CID172972438
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)c([NH2+][O-])c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.O
InChIInChI=1S/C24H25N3O5S.H2O/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,27H2,1-4H3,(H,26,29)(H,30,31);1H2/b25-13+;
InChIKeyGVXINCLFVJOYTN-FEIRLWDVSA-N
XLogP3.14
TPSA170.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
CID 59693208
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid
CID 88999104
4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid
CID 173184146
4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid
CID 59693166
3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693126
1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
CID 172837472
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 86604761
methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205
5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 78107502
4-tert-butyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135445579
2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide
CID 123289452

Frequently Asked Questions

What is the IUPAC name of [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate?
The IUPAC name of [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate (CID 172972438) is [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate.
What is the SMILES notation for [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate?
The canonical SMILES for [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate is C/C(=N\NC(=O)c1ccc(C(=O)O)c([NH2+][O-])c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.O.
What is the InChIKey of [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate?
The InChIKey is GVXINCLFVJOYTN-FEIRLWDVSA-N. The full InChI is InChI=1S/C24H25N3O5S.H2O/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,27H2,1-4H3,(H,26,29)(H,30,31);1H2/b25-13+;.
What are the key properties of [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate?
[5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate has a molecular weight of 485.56 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-carboxyphenyl]-oxidoazanium;hydrate is sourced from PubChem (CID 172972438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).