[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C22H21N3O5S2 — CID 2545965

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N3O5S2/c1-16-7-9-18(10-8-16)19-15-31-22(24-19)25-20(26)14-30-21(27)13-23-32(28,29)12-11-17-5-3-2-4-6-17/h2-12,15,23H,13-14H2,1H3,(H,24,25,26)/b12-11+
InChIKeyYACSGRUSLPQKAQ-VAWYXSNFSA-N
MW471.56 g/mol
LogP3.19
Rot. Bonds9

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 2545965) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID2545965
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N3O5S2/c1-16-7-9-18(10-8-16)19-15-31-22(24-19)25-20(26)14-30-21(27)13-23-32(28,29)12-11-17-5-3-2-4-6-17/h2-12,15,23H,13-14H2,1H3,(H,24,25,26)/b12-11+
InChIKeyYACSGRUSLPQKAQ-VAWYXSNFSA-N
XLogP3.19
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 4847149
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860662
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7042872
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 42460546
2-[(Z)-2-(4-methylphenyl)ethenyl]sulfonyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 102135033
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 9292365
[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18281560
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
CID 2629045
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8892232
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866
N-[4-[2-[[(E)-2-phenylethenyl]sulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 8504630
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2449815

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 2545965) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is Cc1ccc(-c2csc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c3ccccc3)n2)cc1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is YACSGRUSLPQKAQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-16-7-9-18(10-8-16)19-15-31-22(24-19)25-20(26)14-30-21(27)13-23-32(28,29)12-11-17-5-3-2-4-6-17/h2-12,15,23H,13-14H2,1H3,(H,24,25,26)/b12-11+.
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 471.56 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 2545965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).