N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide

C14H11N3O3S — CID 659450

IUPACN-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C14H11N3O3S/c1-7-5-12(18)20-8(2)13(7)14(19)15-9-3-4-10-11(6-9)17-21-16-10/h3-6H,1-2H3,(H,15,19)
InChIKeyCEKUCPDPBKGULU-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.51
Rot. Bonds2

About N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide

N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide (PubChem CID 659450) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
PubChem CID659450
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C14H11N3O3S/c1-7-5-12(18)20-8(2)13(7)14(19)15-9-3-4-10-11(6-9)17-21-16-10/h3-6H,1-2H3,(H,15,19)
InChIKeyCEKUCPDPBKGULU-UHFFFAOYSA-N
XLogP2.51
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,1,3-Benzothiadiazol-5-yl)acetamide
CID 591904
N-(2,1,3-benzothiadiazol-5-yl)cyclopropanecarboxamide
CID 676138
N-(2,1,3-benzoxadiazol-4-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 662052
tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate
CID 125499110
N-(2,1,3-benzothiadiazol-5-yl)-2-methylpropanamide
CID 20897466
N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide
CID 20897467
N-(2,1,3-benzothiadiazol-5-yl)pentanamide
CID 20897468
N-(2,1,3-benzothiadiazol-5-yl)butanamide
CID 20897480
N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide
CID 20897481
N-(benzo[c][1,2,5]thiadiazol-4-yl)-2-oxo-2H-pyran-5-carboxamide
CID 45497148
(2E,4E)-N-(2,1,3-benzothiadiazol-4-yl)-5-bromo-5-hydroxy-2-methylpenta-2,4-dienamide
CID 121299376
N-(2,1,3-benzothiadiazol-4-yl)butanamide
CID 842934

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide (CID 659450) is N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide is Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide?
The InChIKey is CEKUCPDPBKGULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-7-5-12(18)20-8(2)13(7)14(19)15-9-3-4-10-11(6-9)17-21-16-10/h3-6H,1-2H3,(H,15,19).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide?
N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide has a molecular weight of 301.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 659450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).