5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one

C20H16N4O5S3 — CID 156636184

IUPAC5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one
SMILESCc1c(S(C)(=O)=O)cc([N+](=O)[O-])c2sc(NCc3csc(-c4ccccc4)n3)nc(=O)c12
InChIInChI=1S/C20H16N4O5S3/c1-11-15(32(2,28)29)8-14(24(26)27)17-16(11)18(25)23-20(31-17)21-9-13-10-30-19(22-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,21,23,25)
InChIKeyJVNDWDCPBRWSRO-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.01
Rot. Bonds6

About 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one

5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one (PubChem CID 156636184) has the molecular formula C20H16N4O5S3 and a molecular weight of 488.57 g/mol. Its IUPAC name is 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one
PubChem CID156636184
Molecular FormulaC20H16N4O5S3
Molecular Weight488.57 g/mol
Exact Mass488.03
IUPAC Name5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one
SMILESCc1c(S(C)(=O)=O)cc([N+](=O)[O-])c2sc(NCc3csc(-c4ccccc4)n3)nc(=O)c12
InChIInChI=1S/C20H16N4O5S3/c1-11-15(32(2,28)29)8-14(24(26)27)17-16(11)18(25)23-20(31-17)21-9-13-10-30-19(22-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,21,23,25)
InChIKeyJVNDWDCPBRWSRO-UHFFFAOYSA-N
XLogP4.01
TPSA132.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one?
The IUPAC name of 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one (CID 156636184) is 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one.
What is the SMILES notation for 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one?
The canonical SMILES for 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one is Cc1c(S(C)(=O)=O)cc([N+](=O)[O-])c2sc(NCc3csc(-c4ccccc4)n3)nc(=O)c12.
What is the InChIKey of 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one?
The InChIKey is JVNDWDCPBRWSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S3/c1-11-15(32(2,28)29)8-14(24(26)27)17-16(11)18(25)23-20(31-17)21-9-13-10-30-19(22-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,21,23,25).
What are the key properties of 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one?
5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one has a molecular weight of 488.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-methylsulfonyl-8-nitro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-benzothiazin-4-one is sourced from PubChem (CID 156636184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).