4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

C21H23FN3O3S2- — CID 146360455

IUPAC4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)[O-])cc2)NC(=O)CC2=C(F)C=CCC2)n1
InChIInChI=1S/C21H24FN3O3S2/c1-2-16-13-29-21(23-16)19(11-14-7-9-17(10-8-14)25-30(27)28)24-20(26)12-15-5-3-4-6-18(15)22/h4,6-10,13,19,25H,2-3,5,11-12H2,1H3,(H,24,26)(H,27,28)/p-1/t19-/m0/s1
InChIKeyHJSCTEKFFHXSGQ-IBGZPJMESA-M
MW448.57 g/mol
LogP4.28
Rot. Bonds9

About 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 146360455) has the molecular formula C21H23FN3O3S2- and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
PubChem CID146360455
Molecular FormulaC21H23FN3O3S2-
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)[O-])cc2)NC(=O)CC2=C(F)C=CCC2)n1
InChIInChI=1S/C21H24FN3O3S2/c1-2-16-13-29-21(23-16)19(11-14-7-9-17(10-8-14)25-30(27)28)24-20(26)12-15-5-3-4-6-18(15)22/h4,6-10,13,19,25H,2-3,5,11-12H2,1H3,(H,24,26)(H,27,28)/p-1/t19-/m0/s1
InChIKeyHJSCTEKFFHXSGQ-IBGZPJMESA-M
XLogP4.28
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
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-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134173677
4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134426265
4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134174160
[4-[(2R)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857208
4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134174169
2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
CID 167244433
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
2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
CID 134174056
[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 134391439
N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide
CID 90445674
[4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 166716537

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The IUPAC name of 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) is 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is CCc1csc([C@H](Cc2ccc(NS(=O)[O-])cc2)NC(=O)CC2=C(F)C=CCC2)n1.
What is the InChIKey of 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The InChIKey is HJSCTEKFFHXSGQ-IBGZPJMESA-M. The full InChI is InChI=1S/C21H24FN3O3S2/c1-2-16-13-29-21(23-16)19(11-14-7-9-17(10-8-14)25-30(27)28)24-20(26)12-15-5-3-4-6-18(15)22/h4,6-10,13,19,25H,2-3,5,11-12H2,1H3,(H,24,26)(H,27,28)/p-1/t19-/m0/s1.
What are the key properties of 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 448.57 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1S)-1-[[2-(2-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 146360455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).