4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole

C23H27N3O4S2 — CID 134174169

IUPAC4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CCc2cccc(OC)c2)n1
InChIInChI=1S/C23H27N3O4S2/c1-3-18-15-31-23(24-18)21(14-17-7-10-19(11-8-17)26-32(28)29)25-22(27)12-9-16-5-4-6-20(13-16)30-2/h4-8,10-11,13,15,21,26H,3,9,12,14H2,1-2H3,(H,25,27)(H,28,29)/t21-/m0/s1
InChIKeyWLEUQSXSJAQXPB-NRFANRHFSA-N
MW473.62 g/mol
LogP4.30
Rot. Bonds11

About 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole

4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 134174169) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
PubChem CID134174169
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CCc2cccc(OC)c2)n1
InChIInChI=1S/C23H27N3O4S2/c1-3-18-15-31-23(24-18)21(14-17-7-10-19(11-8-17)26-32(28)29)25-22(27)12-9-16-5-4-6-20(13-16)30-2/h4-8,10-11,13,15,21,26H,3,9,12,14H2,1-2H3,(H,25,27)(H,28,29)/t21-/m0/s1
InChIKeyWLEUQSXSJAQXPB-NRFANRHFSA-N
XLogP4.30
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134174033
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
methyl N-[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamate
CID 144710316
ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141422211
N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide
CID 90445674
tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163
[4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 166716537
4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 146360455
ethyl 2-[2-[3-(3-methoxyphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 24620243
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66705036
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?
The IUPAC name of 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole (CID 134174169) is 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole is CCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CCc2cccc(OC)c2)n1.
What is the InChIKey of 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?
The InChIKey is WLEUQSXSJAQXPB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-3-18-15-31-23(24-18)21(14-17-7-10-19(11-8-17)26-32(28)29)25-22(27)12-9-16-5-4-6-20(13-16)30-2/h4-8,10-11,13,15,21,26H,3,9,12,14H2,1-2H3,(H,25,27)(H,28,29)/t21-/m0/s1.
What are the key properties of 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?
4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 473.62 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 134174169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).