N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C20H19N3O4S2 — CID 56829370

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C(C)C)C4=O)sc2c1
InChIInChI=1S/C20H19N3O4S2/c1-4-12-5-8-15-16(9-12)28-20(21-15)22-18(24)13-6-7-14-17(10-13)29(26,27)23(11(2)3)19(14)25/h5-11H,4H2,1-3H3,(H,21,22,24)
InChIKeyMPQKQVXUNDLJKL-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.66
Rot. Bonds4

About N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 56829370) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID56829370
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C(C)C)C4=O)sc2c1
InChIInChI=1S/C20H19N3O4S2/c1-4-12-5-8-15-16(9-12)28-20(21-15)22-18(24)13-6-7-14-17(10-13)29(26,27)23(11(2)3)19(14)25/h5-11H,4H2,1-3H3,(H,21,22,24)
InChIKeyMPQKQVXUNDLJKL-UHFFFAOYSA-N
XLogP3.66
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 108767782
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide
CID 2103166
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 35996022
6-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 26243830
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
N-(6-ethyl-1,3-benzothiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 8873856
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108760791
3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 108767769
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 56829370) is N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CCc1ccc2nc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C(C)C)C4=O)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is MPQKQVXUNDLJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-4-12-5-8-15-16(9-12)28-20(21-15)22-18(24)13-6-7-14-17(10-13)29(26,27)23(11(2)3)19(14)25/h5-11H,4H2,1-3H3,(H,21,22,24).
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 56829370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).