6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide

C19H16ClN3S — CID 19358178

IUPAC6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide
SMILESN/C(=N\c1cccc2ccccc12)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H16ClN3S/c20-14-8-9-18-17(12-14)23(10-11-24-18)19(21)22-16-7-3-5-13-4-1-2-6-15(13)16/h1-9,12H,10-11H2,(H2,21,22)
InChIKeyMGHXKIUPSSBJMI-UHFFFAOYSA-N
MW353.88 g/mol
LogP5.05
Rot. Bonds1

About 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide

6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide (PubChem CID 19358178) has the molecular formula C19H16ClN3S and a molecular weight of 353.88 g/mol. Its IUPAC name is 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide.

Molecular Properties

Compound Name6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide
PubChem CID19358178
Molecular FormulaC19H16ClN3S
Molecular Weight353.88 g/mol
Exact Mass353.08
IUPAC Name6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide
SMILESN/C(=N\c1cccc2ccccc12)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H16ClN3S/c20-14-8-9-18-17(12-14)23(10-11-24-18)19(21)22-16-7-3-5-13-4-1-2-6-15(13)16/h1-9,12H,10-11H2,(H2,21,22)
InChIKeyMGHXKIUPSSBJMI-UHFFFAOYSA-N
XLogP5.05
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide?
The IUPAC name of 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide (CID 19358178) is 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide.
What is the SMILES notation for 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide?
The canonical SMILES for 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide is N/C(=N\c1cccc2ccccc12)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide?
The InChIKey is MGHXKIUPSSBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3S/c20-14-8-9-18-17(12-14)23(10-11-24-18)19(21)22-16-7-3-5-13-4-1-2-6-15(13)16/h1-9,12H,10-11H2,(H2,21,22).
What are the key properties of 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide?
6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide has a molecular weight of 353.88 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N'-naphthalen-1-yl-2,3-dihydro-1,4-benzothiazine-4-carboximidamide is sourced from PubChem (CID 19358178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).