4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole

C21H24N3O4S2- — CID 134426251

IUPAC4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole
SMILESCCc1csc([C@H](CC2=CCC(NS(=O)[O-])C=C2)NC(=O)Cc2cccc(O)c2)n1
InChIInChI=1S/C21H25N3O4S2/c1-2-16-13-29-21(22-16)19(11-14-6-8-17(9-7-14)24-30(27)28)23-20(26)12-15-4-3-5-18(25)10-15/h3-8,10,13,17,19,24-25H,2,9,11-12H2,1H3,(H,23,26)(H,27,28)/p-1/t17?,19-/m0/s1
InChIKeyAIMSDNCYBDENBQ-NNBQYGFHSA-M
MW446.57 g/mol
LogP2.84
Rot. Bonds9

About 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole

4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole (PubChem CID 134426251) has the molecular formula C21H24N3O4S2- and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole
PubChem CID134426251
Molecular FormulaC21H24N3O4S2-
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC Name4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole
SMILESCCc1csc([C@H](CC2=CCC(NS(=O)[O-])C=C2)NC(=O)Cc2cccc(O)c2)n1
InChIInChI=1S/C21H25N3O4S2/c1-2-16-13-29-21(22-16)19(11-14-6-8-17(9-7-14)24-30(27)28)23-20(26)12-15-4-3-5-18(25)10-15/h3-8,10,13,17,19,24-25H,2,9,11-12H2,1H3,(H,23,26)(H,27,28)/p-1/t17?,19-/m0/s1
InChIKeyAIMSDNCYBDENBQ-NNBQYGFHSA-M
XLogP2.84
TPSA114.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole (CID 134426251) is 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole is CCc1csc([C@H](CC2=CCC(NS(=O)[O-])C=C2)NC(=O)Cc2cccc(O)c2)n1.
What is the InChIKey of 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole?
The InChIKey is AIMSDNCYBDENBQ-NNBQYGFHSA-M. The full InChI is InChI=1S/C21H25N3O4S2/c1-2-16-13-29-21(22-16)19(11-14-6-8-17(9-7-14)24-30(27)28)23-20(26)12-15-4-3-5-18(25)10-15/h3-8,10,13,17,19,24-25H,2,9,11-12H2,1H3,(H,23,26)(H,27,28)/p-1/t17?,19-/m0/s1.
What are the key properties of 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole?
4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole has a molecular weight of 446.57 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 134426251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).