(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C16H16N4O4S — CID 7423165

IUPAC(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1cc(C)nc(NC(=O)[C@H](C)N2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C16H16N4O4S/c1-9-8-10(2)18-16(17-9)19-14(21)11(3)20-15(22)12-6-4-5-7-13(12)25(20,23)24/h4-8,11H,1-3H3,(H,17,18,19,21)/t11-/m0/s1
InChIKeyDXESYMUYYHLZFJ-NSHDSACASA-N
MW360.40 g/mol
LogP1.27
Rot. Bonds3

About (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 7423165) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID7423165
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1cc(C)nc(NC(=O)[C@H](C)N2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C16H16N4O4S/c1-9-8-10(2)18-16(17-9)19-14(21)11(3)20-15(22)12-6-4-5-7-13(12)25(20,23)24/h4-8,11H,1-3H3,(H,17,18,19,21)/t11-/m0/s1
InChIKeyDXESYMUYYHLZFJ-NSHDSACASA-N
XLogP1.27
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 7423165) is (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is Cc1cc(C)nc(NC(=O)[C@H](C)N2C(=O)c3ccccc3S2(=O)=O)n1.
What is the InChIKey of (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is DXESYMUYYHLZFJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-9-8-10(2)18-16(17-9)19-14(21)11(3)20-15(22)12-6-4-5-7-13(12)25(20,23)24/h4-8,11H,1-3H3,(H,17,18,19,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 360.40 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7423165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).