methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

C21H16N4O5S — CID 121065459

IUPACmethyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C21H16N4O5S/c1-30-21(29)24-20-23-16(12-7-3-2-4-8-12)17(31-20)22-15(26)11-25-18(27)13-9-5-6-10-14(13)19(25)28/h2-10H,11H2,1H3,(H,22,26)(H,23,24,29)
InChIKeyLZZJJSIVFKUDHK-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.22
Rot. Bonds5

About methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (PubChem CID 121065459) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
PubChem CID121065459
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Namemethyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C21H16N4O5S/c1-30-21(29)24-20-23-16(12-7-3-2-4-8-12)17(31-20)22-15(26)11-25-18(27)13-9-5-6-10-14(13)19(25)28/h2-10H,11H2,1H3,(H,22,26)(H,23,24,29)
InChIKeyLZZJJSIVFKUDHK-UHFFFAOYSA-N
XLogP3.22
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (CID 121065459) is methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(-c2ccccc2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is LZZJJSIVFKUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-30-21(29)24-20-23-16(12-7-3-2-4-8-12)17(31-20)22-15(26)11-25-18(27)13-9-5-6-10-14(13)19(25)28/h2-10H,11H2,1H3,(H,22,26)(H,23,24,29).
What are the key properties of methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 436.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 121065459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).