2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole

C21H23F2N3O3S2 — CID 146360587

IUPAC2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CC2=CCC(F)C(F)=C2)n1
InChIInChI=1S/C21H23F2N3O3S2/c1-2-15-12-30-21(24-15)19(10-13-3-6-16(7-4-13)26-31(28)29)25-20(27)11-14-5-8-17(22)18(23)9-14/h3-7,9,12,17,19,26H,2,8,10-11H2,1H3,(H,25,27)(H,28,29)/t17?,19-/m0/s1
InChIKeyAJJVONPVNBYBPT-NNBQYGFHSA-N
MW467.56 g/mol
LogP4.57
Rot. Bonds9

About 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole

2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole (PubChem CID 146360587) has the molecular formula C21H23F2N3O3S2 and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
PubChem CID146360587
Molecular FormulaC21H23F2N3O3S2
Molecular Weight467.56 g/mol
Exact Mass467.11
IUPAC Name2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CC2=CCC(F)C(F)=C2)n1
InChIInChI=1S/C21H23F2N3O3S2/c1-2-15-12-30-21(24-15)19(10-13-3-6-16(7-4-13)26-31(28)29)25-20(27)11-14-5-8-17(22)18(23)9-14/h3-7,9,12,17,19,26H,2,8,10-11H2,1H3,(H,25,27)(H,28,29)/t17?,19-/m0/s1
InChIKeyAJJVONPVNBYBPT-NNBQYGFHSA-N
XLogP4.57
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-((S)-2-(4-ethylthiazol-2-yl)-2-((S)-2-(methoxycarbonyl)-4-methylpentanamido)ethyl)phenylsulfamic acid
CID 24815971
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid
CID 24815028
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815874
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815875
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815876
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24816374
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857291
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864681
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864682
[4-[(2S)-2-(4-tert-butyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 46864683
[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 46864684

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The IUPAC name of 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole (CID 146360587) is 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole.
What is the SMILES notation for 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The canonical SMILES for 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole is CCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CC2=CCC(F)C(F)=C2)n1.
What is the InChIKey of 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The InChIKey is AJJVONPVNBYBPT-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H23F2N3O3S2/c1-2-15-12-30-21(24-15)19(10-13-3-6-16(7-4-13)26-31(28)29)25-20(27)11-14-5-8-17(22)18(23)9-14/h3-7,9,12,17,19,26H,2,8,10-11H2,1H3,(H,25,27)(H,28,29)/t17?,19-/m0/s1.
What are the key properties of 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole has a molecular weight of 467.56 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[2-(4,5-difluorocyclohexa-1,5-dien-1-yl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole is sourced from PubChem (CID 146360587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).