(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate

C21H20N2O4S2 — CID 4797496

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate
SMILESO=C(CCNS(=O)(=O)C=Cc1ccccc1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O4S2/c24-20(11-13-22-29(25,26)14-12-17-7-3-1-4-8-17)27-15-19-16-28-21(23-19)18-9-5-2-6-10-18/h1-10,12,14,16,22H,11,13,15H2
InChIKeyQKVOQFHTEFMNSI-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.83
Rot. Bonds9

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate (PubChem CID 4797496) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate
PubChem CID4797496
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate
SMILESO=C(CCNS(=O)(=O)C=Cc1ccccc1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O4S2/c24-20(11-13-22-29(25,26)14-12-17-7-3-1-4-8-17)27-15-19-16-28-21(23-19)18-9-5-2-6-10-18/h1-10,12,14,16,22H,11,13,15H2
InChIKeyQKVOQFHTEFMNSI-UHFFFAOYSA-N
XLogP3.83
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(benzenesulfonamido)acetate
CID 4797377
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 31276009
(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966150
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate
CID 7805466
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
CID 7197599
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954277
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 43033404
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate
CID 164942759
[4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate
CID 6734491
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776265
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate (CID 4797496) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate is O=C(CCNS(=O)(=O)C=Cc1ccccc1)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate?
The InChIKey is QKVOQFHTEFMNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c24-20(11-13-22-29(25,26)14-12-17-7-3-1-4-8-17)27-15-19-16-28-21(23-19)18-9-5-2-6-10-18/h1-10,12,14,16,22H,11,13,15H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate has a molecular weight of 428.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate is sourced from PubChem (CID 4797496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).