8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

C20H18ClN3O2S2 — CID 53331878

IUPAC8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCc1ccc(C)c(CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)c1
InChIInChI=1S/C20H18ClN3O2S2/c1-12-4-5-13(2)14(8-12)11-27-20-22-10-18-19(23-20)16-7-6-15(21)9-17(16)24(3)28(18,25)26/h4-10H,11H2,1-3H3
InChIKeyKXEAXMBRNASZEP-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.84
Rot. Bonds3

About 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (PubChem CID 53331878) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
PubChem CID53331878
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC Name8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCc1ccc(C)c(CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)c1
InChIInChI=1S/C20H18ClN3O2S2/c1-12-4-5-13(2)14(8-12)11-27-20-22-10-18-19(23-20)16-7-6-15(21)9-17(16)24(3)28(18,25)26/h4-10H,11H2,1-3H3
InChIKeyKXEAXMBRNASZEP-UHFFFAOYSA-N
XLogP4.84
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The IUPAC name of 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (CID 53331878) is 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.
What is the SMILES notation for 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The canonical SMILES for 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is Cc1ccc(C)c(CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)c1.
What is the InChIKey of 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The InChIKey is KXEAXMBRNASZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c1-12-4-5-13(2)14(8-12)11-27-20-22-10-18-19(23-20)16-7-6-15(21)9-17(16)24(3)28(18,25)26/h4-10H,11H2,1-3H3.
What are the key properties of 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide has a molecular weight of 431.97 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is sourced from PubChem (CID 53331878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).