N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide

C20H19N3O3S2 — CID 50772773

IUPACN-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
SMILESCc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c(=O)n12
InChIInChI=1S/C20H19N3O3S2/c1-11-8-9-16-17(10-11)27-20-21-14(4)18(19(24)23(16)20)28(25,26)22-15-7-5-6-12(2)13(15)3/h5-10,22H,1-4H3
InChIKeyBPUFVCNJKVXBAX-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.94
Rot. Bonds3

About N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide

N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide (PubChem CID 50772773) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
PubChem CID50772773
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
SMILESCc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c(=O)n12
InChIInChI=1S/C20H19N3O3S2/c1-11-8-9-16-17(10-11)27-20-21-14(4)18(19(24)23(16)20)28(25,26)22-15-7-5-6-12(2)13(15)3/h5-10,22H,1-4H3
InChIKeyBPUFVCNJKVXBAX-UHFFFAOYSA-N
XLogP3.94
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide (CID 50772773) is N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide is Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c(=O)n12.
What is the InChIKey of N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The InChIKey is BPUFVCNJKVXBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-11-8-9-16-17(10-11)27-20-21-14(4)18(19(24)23(16)20)28(25,26)22-15-7-5-6-12(2)13(15)3/h5-10,22H,1-4H3.
What are the key properties of N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide has a molecular weight of 413.52 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide is sourced from PubChem (CID 50772773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).