(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide

C15H17N5O3S3 — CID 16593733

IUPAC(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)s1
InChIInChI=1S/C15H17N5O3S3/c1-8(2)12(14(21)17-15-16-7-9(3)24-15)20-26(22,23)11-6-4-5-10-13(11)19-25-18-10/h4-8,12,20H,1-3H3,(H,16,17,21)/t12-/m0/s1
InChIKeyGGRKBCFNMGPVNL-LBPRGKRZSA-N
MW411.53 g/mol
LogP2.40
Rot. Bonds6

About (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 16593733) has the molecular formula C15H17N5O3S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID16593733
Molecular FormulaC15H17N5O3S3
Molecular Weight411.53 g/mol
Exact Mass411.05
IUPAC Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)s1
InChIInChI=1S/C15H17N5O3S3/c1-8(2)12(14(21)17-15-16-7-9(3)24-15)20-26(22,23)11-6-4-5-10-13(11)19-25-18-10/h4-8,12,20H,1-3H3,(H,16,17,21)/t12-/m0/s1
InChIKeyGGRKBCFNMGPVNL-LBPRGKRZSA-N
XLogP2.40
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide (CID 16593733) is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide is Cc1cnc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)s1.
What is the InChIKey of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is GGRKBCFNMGPVNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O3S3/c1-8(2)12(14(21)17-15-16-7-9(3)24-15)20-26(22,23)11-6-4-5-10-13(11)19-25-18-10/h4-8,12,20H,1-3H3,(H,16,17,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 411.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 16593733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).