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

C17H12BrN3O3S2 — CID 46298017

IUPACN-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
SMILESCc1nc2sc3ccccc3n2c(=O)c1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3O3S2/c1-10-15(26(23,24)20-12-8-6-11(18)7-9-12)16(22)21-13-4-2-3-5-14(13)25-17(21)19-10/h2-9,20H,1H3
InChIKeyDUSUNCQAYZZMRS-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.78
Rot. Bonds3

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

N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide (PubChem CID 46298017) has the molecular formula C17H12BrN3O3S2 and a molecular weight of 450.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
PubChem CID46298017
Molecular FormulaC17H12BrN3O3S2
Molecular Weight450.34 g/mol
Exact Mass448.95
IUPAC NameN-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
SMILESCc1nc2sc3ccccc3n2c(=O)c1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3O3S2/c1-10-15(26(23,24)20-12-8-6-11(18)7-9-12)16(22)21-13-4-2-3-5-14(13)25-17(21)19-10/h2-9,20H,1H3
InChIKeyDUSUNCQAYZZMRS-UHFFFAOYSA-N
XLogP3.78
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The IUPAC name of N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide (CID 46298017) is N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The canonical SMILES for N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide is Cc1nc2sc3ccccc3n2c(=O)c1S(=O)(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The InChIKey is DUSUNCQAYZZMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3S2/c1-10-15(26(23,24)20-12-8-6-11(18)7-9-12)16(22)21-13-4-2-3-5-14(13)25-17(21)19-10/h2-9,20H,1H3.
What are the key properties of N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide has a molecular weight of 450.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide is sourced from PubChem (CID 46298017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).