(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone

C23H19NO3S — CID 46296966

IUPAC(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H19NO3S/c1-16-7-11-18(12-8-16)23(25)22-15-24(19-13-9-17(2)10-14-19)20-5-3-4-6-21(20)28(22,26)27/h3-15H,1-2H3
InChIKeyNVYVNLRPAQSIEN-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.95
Rot. Bonds3

About (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone

(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46296966) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46296966
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H19NO3S/c1-16-7-11-18(12-8-16)23(25)22-15-24(19-13-9-17(2)10-14-19)20-5-3-4-6-21(20)28(22,26)27/h3-15H,1-2H3
InChIKeyNVYVNLRPAQSIEN-UHFFFAOYSA-N
XLogP4.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46296966) is (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is Cc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is NVYVNLRPAQSIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-16-7-11-18(12-8-16)23(25)22-15-24(19-13-9-17(2)10-14-19)20-5-3-4-6-21(20)28(22,26)27/h3-15H,1-2H3.
What are the key properties of (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 389.48 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46296966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).