3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide

C22H18ClN5O2S — CID 59092737

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCn1cnnc1SCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C22H18ClN5O2S/c1-28-13-25-27-22(28)31-12-16-7-6-15(17-4-2-3-5-18(16)17)11-24-26-21(30)14-8-9-20(29)19(23)10-14/h2-11,13,29H,12H2,1H3,(H,26,30)/b24-11+
InChIKeyXSOODOSWDWRGTG-BHGWPJFGSA-N
MW451.94 g/mol
LogP4.38
Rot. Bonds6

About 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 59092737) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID59092737
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCn1cnnc1SCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C22H18ClN5O2S/c1-28-13-25-27-22(28)31-12-16-7-6-15(17-4-2-3-5-18(16)17)11-24-26-21(30)14-8-9-20(29)19(23)10-14/h2-11,13,29H,12H2,1H3,(H,26,30)/b24-11+
InChIKeyXSOODOSWDWRGTG-BHGWPJFGSA-N
XLogP4.38
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide (CID 59092737) is 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide is Cn1cnnc1SCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is XSOODOSWDWRGTG-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-28-13-25-27-22(28)31-12-16-7-6-15(17-4-2-3-5-18(16)17)11-24-26-21(30)14-8-9-20(29)19(23)10-14/h2-11,13,29H,12H2,1H3,(H,26,30)/b24-11+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 451.94 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 59092737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).