[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C26H28N4O4S — CID 135455802

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OCC(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C26H28N4O4S/c1-15(2)30(16(3)4)22(32)14-34-26(33)17-8-7-9-18(12-17)29-13-20(31)23(24(29)27)25-28-19-10-5-6-11-21(19)35-25/h5-12,15-16,27,31H,13-14H2,1-4H3/b27-24-
InChIKeyXIJUTOANHDHFRO-PNHLSOANSA-N
MW492.60 g/mol
LogP4.87
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 135455802) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID135455802
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OCC(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C26H28N4O4S/c1-15(2)30(16(3)4)22(32)14-34-26(33)17-8-7-9-18(12-17)29-13-20(31)23(24(29)27)25-28-19-10-5-6-11-21(19)35-25/h5-12,15-16,27,31H,13-14H2,1-4H3/b27-24-
InChIKeyXIJUTOANHDHFRO-PNHLSOANSA-N
XLogP4.87
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135505259
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398778
butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724902
(6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135951939
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135431217
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135535525
propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
4-(1,3-benzothiazol-2-yl)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724859
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135493450
4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
CID 135773892

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 135455802) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OCC(=O)N(C(C)C)C(C)C)c1.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is XIJUTOANHDHFRO-PNHLSOANSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-15(2)30(16(3)4)22(32)14-34-26(33)17-8-7-9-18(12-17)29-13-20(31)23(24(29)27)25-28-19-10-5-6-11-21(19)35-25/h5-12,15-16,27,31H,13-14H2,1-4H3/b27-24-.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 492.60 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 135455802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).