2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide

C21H21N3O3S2 — CID 46298030

IUPAC2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
SMILESCc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3ccc(C(C)C)cc3)c(=O)n12
InChIInChI=1S/C21H21N3O3S2/c1-12(2)15-6-8-16(9-7-15)23-29(26,27)19-14(4)22-21-24(20(19)25)17-10-5-13(3)11-18(17)28-21/h5-12,23H,1-4H3
InChIKeyRPFHUXMSXPKDKV-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.45
Rot. Bonds4

About 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide

2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide (PubChem CID 46298030) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide.

Molecular Properties

Compound Name2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
PubChem CID46298030
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
SMILESCc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3ccc(C(C)C)cc3)c(=O)n12
InChIInChI=1S/C21H21N3O3S2/c1-12(2)15-6-8-16(9-7-15)23-29(26,27)19-14(4)22-21-24(20(19)25)17-10-5-13(3)11-18(17)28-21/h5-12,23H,1-4H3
InChIKeyRPFHUXMSXPKDKV-UHFFFAOYSA-N
XLogP4.45
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The IUPAC name of 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide (CID 46298030) is 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide.
What is the SMILES notation for 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The canonical SMILES for 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide is Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3ccc(C(C)C)cc3)c(=O)n12.
What is the InChIKey of 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
The InChIKey is RPFHUXMSXPKDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-12(2)15-6-8-16(9-7-15)23-29(26,27)19-14(4)22-21-24(20(19)25)17-10-5-13(3)11-18(17)28-21/h5-12,23H,1-4H3.
What are the key properties of 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide?
2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide has a molecular weight of 427.55 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-4-oxo-N-(4-propan-2-ylphenyl)pyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide is sourced from PubChem (CID 46298030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).