(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H16N6O3S — CID 7593799

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESNc1nc(COC(=O)c2ccc3c(c2)NC(=O)CS3)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H16N6O3S/c20-18-23-15(24-19(25-18)21-12-4-2-1-3-5-12)9-28-17(27)11-6-7-14-13(8-11)22-16(26)10-29-14/h1-8H,9-10H2,(H,22,26)(H3,20,21,23,24,25)
InChIKeyUFFAXBYGZNFGJW-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.60
Rot. Bonds5

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7593799) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7593799
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESNc1nc(COC(=O)c2ccc3c(c2)NC(=O)CS3)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H16N6O3S/c20-18-23-15(24-19(25-18)21-12-4-2-1-3-5-12)9-28-17(27)11-6-7-14-13(8-11)22-16(26)10-29-14/h1-8H,9-10H2,(H,22,26)(H3,20,21,23,24,25)
InChIKeyUFFAXBYGZNFGJW-UHFFFAOYSA-N
XLogP2.60
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
(2-phenyl-1,3-oxazol-4-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505934
(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 29404651
(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 17454387
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374894
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 46821928
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7593799) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Nc1nc(COC(=O)c2ccc3c(c2)NC(=O)CS3)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is UFFAXBYGZNFGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c20-18-23-15(24-19(25-18)21-12-4-2-1-3-5-12)9-28-17(27)11-6-7-14-13(8-11)22-16(26)10-29-14/h1-8H,9-10H2,(H,22,26)(H3,20,21,23,24,25).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7593799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).