1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea

C11H10N4O3S2 — CID 135962757

IUPAC1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea
SMILESO=C(N/N=C/c1sc(=S)[nH]c1O)Nc1ccccc1O
InChIInChI=1S/C11H10N4O3S2/c16-7-4-2-1-3-6(7)13-10(18)15-12-5-8-9(17)14-11(19)20-8/h1-5,16-17H,(H,14,19)(H2,13,15,18)/b12-5+
InChIKeyKUNGGDCHQBKBPC-LFYBBSHMSA-N
MW310.36 g/mol
LogP2.37
Rot. Bonds3

About 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea

1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea (PubChem CID 135962757) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea
PubChem CID135962757
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC Name1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea
SMILESO=C(N/N=C/c1sc(=S)[nH]c1O)Nc1ccccc1O
InChIInChI=1S/C11H10N4O3S2/c16-7-4-2-1-3-6(7)13-10(18)15-12-5-8-9(17)14-11(19)20-8/h1-5,16-17H,(H,14,19)(H2,13,15,18)/b12-5+
InChIKeyKUNGGDCHQBKBPC-LFYBBSHMSA-N
XLogP2.37
TPSA109.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea?
The IUPAC name of 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea (CID 135962757) is 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea is O=C(N/N=C/c1sc(=S)[nH]c1O)Nc1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea?
The InChIKey is KUNGGDCHQBKBPC-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c16-7-4-2-1-3-6(7)13-10(18)15-12-5-8-9(17)14-11(19)20-8/h1-5,16-17H,(H,14,19)(H2,13,15,18)/b12-5+.
What are the key properties of 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea?
1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea has a molecular weight of 310.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-[(E)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]urea is sourced from PubChem (CID 135962757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).