N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide

C21H17N3O2S — CID 135438878

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1=C(C(=O)N/N=C/c2c(O)ccc3ccccc23)Sc2ccccc2N1
InChIInChI=1S/C21H17N3O2S/c1-13-20(27-19-9-5-4-8-17(19)23-13)21(26)24-22-12-16-15-7-3-2-6-14(15)10-11-18(16)25/h2-12,23,25H,1H3,(H,24,26)/b22-12+
InChIKeyJGTICGPGVXYBGS-WSDLNYQXSA-N
MW375.45 g/mol
LogP4.44
Rot. Bonds3

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide (PubChem CID 135438878) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide
PubChem CID135438878
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1=C(C(=O)N/N=C/c2c(O)ccc3ccccc23)Sc2ccccc2N1
InChIInChI=1S/C21H17N3O2S/c1-13-20(27-19-9-5-4-8-17(19)23-13)21(26)24-22-12-16-15-7-3-2-6-14(15)10-11-18(16)25/h2-12,23,25H,1H3,(H,24,26)/b22-12+
InChIKeyJGTICGPGVXYBGS-WSDLNYQXSA-N
XLogP4.44
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}, {'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 N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide (CID 135438878) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide is CC1=C(C(=O)N/N=C/c2c(O)ccc3ccccc23)Sc2ccccc2N1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide?
The InChIKey is JGTICGPGVXYBGS-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-20(27-19-9-5-4-8-17(19)23-13)21(26)24-22-12-16-15-7-3-2-6-14(15)10-11-18(16)25/h2-12,23,25H,1H3,(H,24,26)/b22-12+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4H-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 135438878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).