3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate

C22H24N4O6S — CID 3989692

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CC[NH+]3CCOCC3)C2c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C22H24N4O6S/c1-13-21(33-14(2)23-13)19(27)17-18(15-4-3-5-16(12-15)26(30)31)25(22(29)20(17)28)7-6-24-8-10-32-11-9-24/h3-5,12,18,28H,6-11H2,1-2H3
InChIKeyPTUSBBKVSQUNBT-UHFFFAOYSA-N
MW472.52 g/mol
LogP-0.04
Rot. Bonds7

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 3989692) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID3989692
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CC[NH+]3CCOCC3)C2c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C22H24N4O6S/c1-13-21(33-14(2)23-13)19(27)17-18(15-4-3-5-16(12-15)26(30)31)25(22(29)20(17)28)7-6-24-8-10-32-11-9-24/h3-5,12,18,28H,6-11H2,1-2H3
InChIKeyPTUSBBKVSQUNBT-UHFFFAOYSA-N
XLogP-0.04
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 4280576
3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 4567686
2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 5137629
2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4238254
1-[3-(diethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-phenyl-2H-pyrrol-4-olate
CID 3523088
(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7120218
3-(furan-2-carbonyl)-2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 3380297
1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
CID 4574747
1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3903815
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 2951544
(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-phenyl-2H-pyrrol-5-one
CID 40835319
(2S)-2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 40923729

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate (CID 3989692) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate is Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CC[NH+]3CCOCC3)C2c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is PTUSBBKVSQUNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-13-21(33-14(2)23-13)19(27)17-18(15-4-3-5-16(12-15)26(30)31)25(22(29)20(17)28)7-6-24-8-10-32-11-9-24/h3-5,12,18,28H,6-11H2,1-2H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 472.52 g/mol, XLogP of -0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 3989692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).