(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid

C15H16N4O3S — CID 97277661

IUPAC(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid
SMILESCc1noc(C)c1[C@@H](C(=O)O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C15H16N4O3S/c1-8-13(9(2)22-16-8)14(15(20)21)19(3)7-10-4-5-11-12(6-10)18-23-17-11/h4-6,14H,7H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyCGSUJSWBBGZRRI-AWEZNQCLSA-N
MW332.39 g/mol
LogP2.55
Rot. Bonds5

About (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid

(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid (PubChem CID 97277661) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid
PubChem CID97277661
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid
SMILESCc1noc(C)c1[C@@H](C(=O)O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C15H16N4O3S/c1-8-13(9(2)22-16-8)14(15(20)21)19(3)7-10-4-5-11-12(6-10)18-23-17-11/h4-6,14H,7H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyCGSUJSWBBGZRRI-AWEZNQCLSA-N
XLogP2.55
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid?
The IUPAC name of (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid (CID 97277661) is (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid?
The canonical SMILES for (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid is Cc1noc(C)c1[C@@H](C(=O)O)N(C)Cc1ccc2nsnc2c1.
What is the InChIKey of (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid?
The InChIKey is CGSUJSWBBGZRRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-8-13(9(2)22-16-8)14(15(20)21)19(3)7-10-4-5-11-12(6-10)18-23-17-11/h4-6,14H,7H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid?
(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid has a molecular weight of 332.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid is sourced from PubChem (CID 97277661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).