4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

C19H24N3O6S2- — CID 134173677

IUPAC4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
SMILESCOC(=O)Cc1csc([C@H](Cc2ccc(NS(=O)[O-])cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H25N3O6S2/c1-19(2,3)28-18(24)21-15(17-20-14(11-29-17)10-16(23)27-4)9-12-5-7-13(8-6-12)22-30(25)26/h5-8,11,15,22H,9-10H2,1-4H3,(H,21,24)(H,25,26)/p-1/t15-/m0/s1
InChIKeyHDJQTSUXBFEEIG-HNNXBMFYSA-M
MW454.55 g/mol
LogP2.87
Rot. Bonds8

About 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 134173677) has the molecular formula C19H24N3O6S2- and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
PubChem CID134173677
Molecular FormulaC19H24N3O6S2-
Molecular Weight454.55 g/mol
Exact Mass454.11
IUPAC Name4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
SMILESCOC(=O)Cc1csc([C@H](Cc2ccc(NS(=O)[O-])cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H25N3O6S2/c1-19(2,3)28-18(24)21-15(17-20-14(11-29-17)10-16(23)27-4)9-12-5-7-13(8-6-12)22-30(25)26/h5-8,11,15,22H,9-10H2,1-4H3,(H,21,24)(H,25,26)/p-1/t15-/m0/s1
InChIKeyHDJQTSUXBFEEIG-HNNXBMFYSA-M
XLogP2.87
TPSA129.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
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
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167156187
2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-4-methyl-1,3-thiazole
CID 134174079
tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate
CID 66695079
4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134426265
2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
CID 167244433
[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
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
tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163
2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 146213394

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The IUPAC name of 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (CID 134173677) is 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is COC(=O)Cc1csc([C@H](Cc2ccc(NS(=O)[O-])cc2)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The InChIKey is HDJQTSUXBFEEIG-HNNXBMFYSA-M. The full InChI is InChI=1S/C19H25N3O6S2/c1-19(2,3)28-18(24)21-15(17-20-14(11-29-17)10-16(23)27-4)9-12-5-7-13(8-6-12)22-30(25)26/h5-8,11,15,22H,9-10H2,1-4H3,(H,21,24)(H,25,26)/p-1/t15-/m0/s1.
What are the key properties of 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 454.55 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 134173677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).