5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid

C16H13N3O3S2 — CID 139291616

IUPAC5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid
SMILESCS/C(=N/c1nc2ccccc2s1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H13N3O3S2/c1-23-15(17-9-6-7-12(20)10(8-9)14(21)22)19-16-18-11-4-2-3-5-13(11)24-16/h2-8,20H,1H3,(H,21,22)(H,17,18,19)
InChIKeyMGWBHEAMICUQIT-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.16
Rot. Bonds3

About 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid

5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid (PubChem CID 139291616) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid
PubChem CID139291616
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid
SMILESCS/C(=N/c1nc2ccccc2s1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H13N3O3S2/c1-23-15(17-9-6-7-12(20)10(8-9)14(21)22)19-16-18-11-4-2-3-5-13(11)24-16/h2-8,20H,1H3,(H,21,22)(H,17,18,19)
InChIKeyMGWBHEAMICUQIT-UHFFFAOYSA-N
XLogP4.16
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid (CID 139291616) is 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid is CS/C(=N/c1nc2ccccc2s1)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is MGWBHEAMICUQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-23-15(17-9-6-7-12(20)10(8-9)14(21)22)19-16-18-11-4-2-3-5-13(11)24-16/h2-8,20H,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid?
5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 359.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-N-(1,3-benzothiazol-2-yl)-C-methylsulfanylcarbonimidoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 139291616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).