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

C19H17N3O3S2 — CID 46298002

IUPACN-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)cc1C
InChIInChI=1S/C19H17N3O3S2/c1-11-8-9-14(10-12(11)2)21-27(24,25)17-13(3)20-19-22(18(17)23)15-6-4-5-7-16(15)26-19/h4-10,21H,1-3H3
InChIKeyVWVIVTMRAHCNCO-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.64
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide (PubChem CID 46298002) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
PubChem CID46298002
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC NameN-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)cc1C
InChIInChI=1S/C19H17N3O3S2/c1-11-8-9-14(10-12(11)2)21-27(24,25)17-13(3)20-19-22(18(17)23)15-6-4-5-7-16(15)26-19/h4-10,21H,1-3H3
InChIKeyVWVIVTMRAHCNCO-UHFFFAOYSA-N
XLogP3.64
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
CID 46298017
2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
CID 46298030
N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
CID 50772773
N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 22432189
N-(3,4-dimethylphenyl)-6-methyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152039
4-amino-N-(3,4-dimethylphenyl)-2,6-dimethylbenzenesulfonamide
CID 79557755
N-(3,4-dimethylphenyl)-2,6-difluorobenzenesulfonamide
CID 4793269
2-methyl-1-phenylimidazo[2,1-b][1,3]benzothiazole
CID 142553581
N-(3,4-dimethylphenyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20914056
N-(3,4-dimethylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767815
N-(3,4-dimethylphenyl)-5-ethylthiophene-2-sulfonamide
CID 47308966
N-(3,4-dimethylphenyl)-2-methyl-6-propan-2-ylimidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 53151706

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide (CID 46298002) is N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide is Cc1ccc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The InChIKey is VWVIVTMRAHCNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-11-8-9-14(10-12(11)2)21-27(24,25)17-13(3)20-19-22(18(17)23)15-6-4-5-7-16(15)26-19/h4-10,21H,1-3H3.
What are the key properties of N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide has a molecular weight of 399.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide is sourced from PubChem (CID 46298002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).