N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide

C12H15N3O4S — CID 142210392

IUPACN-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide
SMILESCc1cc2c(cc1NC(=O)N(C)C=O)NCCS2(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-8-5-11-10(13-3-4-20(11,18)19)6-9(8)14-12(17)15(2)7-16/h5-7,13H,3-4H2,1-2H3,(H,14,17)
InChIKeyRQMDDFLZLRMIGD-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.81
Rot. Bonds2

About N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide

N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide (PubChem CID 142210392) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide.

Molecular Properties

Compound NameN-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide
PubChem CID142210392
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide
SMILESCc1cc2c(cc1NC(=O)N(C)C=O)NCCS2(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-8-5-11-10(13-3-4-20(11,18)19)6-9(8)14-12(17)15(2)7-16/h5-7,13H,3-4H2,1-2H3,(H,14,17)
InChIKeyRQMDDFLZLRMIGD-UHFFFAOYSA-N
XLogP0.81
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide?
The IUPAC name of N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide (CID 142210392) is N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide.
What is the SMILES notation for N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide?
The canonical SMILES for N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide is Cc1cc2c(cc1NC(=O)N(C)C=O)NCCS2(=O)=O.
What is the InChIKey of N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide?
The InChIKey is RQMDDFLZLRMIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-8-5-11-10(13-3-4-20(11,18)19)6-9(8)14-12(17)15(2)7-16/h5-7,13H,3-4H2,1-2H3,(H,14,17).
What are the key properties of N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide?
N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide has a molecular weight of 297.34 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)carbamoyl]formamide is sourced from PubChem (CID 142210392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).