3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid

C18H15N3O6S — CID 4195756

IUPAC3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid
SMILESCSC(N=Cc1cccc(C(=O)O)c1O)=NN=Cc1cccc(C(=O)O)c1O
InChIInChI=1S/C18H15N3O6S/c1-28-18(19-8-10-4-2-6-12(14(10)22)16(24)25)21-20-9-11-5-3-7-13(15(11)23)17(26)27/h2-9,22-23H,1H3,(H,24,25)(H,26,27)
InChIKeyXWVKENDPOTWQNC-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.67
Rot. Bonds5

About 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid

3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid (PubChem CID 4195756) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid
PubChem CID4195756
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid
SMILESCSC(N=Cc1cccc(C(=O)O)c1O)=NN=Cc1cccc(C(=O)O)c1O
InChIInChI=1S/C18H15N3O6S/c1-28-18(19-8-10-4-2-6-12(14(10)22)16(24)25)21-20-9-11-5-3-7-13(15(11)23)17(26)27/h2-9,22-23H,1H3,(H,24,25)(H,26,27)
InChIKeyXWVKENDPOTWQNC-UHFFFAOYSA-N
XLogP2.67
TPSA152.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid (CID 4195756) is 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid is CSC(N=Cc1cccc(C(=O)O)c1O)=NN=Cc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid?
The InChIKey is XWVKENDPOTWQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-28-18(19-8-10-4-2-6-12(14(10)22)16(24)25)21-20-9-11-5-3-7-13(15(11)23)17(26)27/h2-9,22-23H,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid?
3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid has a molecular weight of 401.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(3-carboxy-2-hydroxyphenyl)methylideneamino]-C-methylsulfanylcarbonimidoyl]iminomethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 4195756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).