(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

C19H16N4O4S3 — CID 2090290

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H16N4O4S3/c1-12(23-30(25,26)16-9-5-8-15-17(16)22-29-21-15)19(24)27-10-14-11-28-18(20-14)13-6-3-2-4-7-13/h2-9,11-12,23H,10H2,1H3/t12-/m0/s1
InChIKeyYGUSEUSONZTUHD-LBPRGKRZSA-N
MW460.56 g/mol
LogP3.22
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (PubChem CID 2090290) has the molecular formula C19H16N4O4S3 and a molecular weight of 460.56 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
PubChem CID2090290
Molecular FormulaC19H16N4O4S3
Molecular Weight460.56 g/mol
Exact Mass460.03
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H16N4O4S3/c1-12(23-30(25,26)16-9-5-8-15-17(16)22-29-21-15)19(24)27-10-14-11-28-18(20-14)13-6-3-2-4-7-13/h2-9,11-12,23H,10H2,1H3/t12-/m0/s1
InChIKeyYGUSEUSONZTUHD-LBPRGKRZSA-N
XLogP3.22
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2421040
(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 25039475
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2110393
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565652
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 4269336
(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
CID 25046089
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326755
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 87040272

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (CID 2090290) is (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The InChIKey is YGUSEUSONZTUHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16N4O4S3/c1-12(23-30(25,26)16-9-5-8-15-17(16)22-29-21-15)19(24)27-10-14-11-28-18(20-14)13-6-3-2-4-7-13/h2-9,11-12,23H,10H2,1H3/t12-/m0/s1.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate has a molecular weight of 460.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is sourced from PubChem (CID 2090290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).