(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

C20H20N4O4S — CID 40617926

IUPAC(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)s1
InChIInChI=1S/C20H20N4O4S/c1-12-19(29-13(2)22-12)17(25)15-16(14-5-3-10-28-14)24(20(27)18(15)26)8-4-7-23-9-6-21-11-23/h3,5-6,9-11,16,26H,4,7-8H2,1-2H3/t16-/m0/s1
InChIKeyHDDUDHJKTINOGL-INIZCTEOSA-N
MW412.47 g/mol
LogP3.22
Rot. Bonds7

About (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (PubChem CID 40617926) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
PubChem CID40617926
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)s1
InChIInChI=1S/C20H20N4O4S/c1-12-19(29-13(2)22-12)17(25)15-16(14-5-3-10-28-14)24(20(27)18(15)26)8-4-7-23-9-6-21-11-23/h3,5-6,9-11,16,26H,4,7-8H2,1-2H3/t16-/m0/s1
InChIKeyHDDUDHJKTINOGL-INIZCTEOSA-N
XLogP3.22
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 7011175
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735530
(2R)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155966
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 5268056
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 4735618
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4735490
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 4735470
1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 664481
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108655627
2-(furan-2-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 2950140
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 4735505
4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 4863937

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (CID 40617926) is (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)s1.
What is the InChIKey of (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The InChIKey is HDDUDHJKTINOGL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12-19(29-13(2)22-12)17(25)15-16(14-5-3-10-28-14)24(20(27)18(15)26)8-4-7-23-9-6-21-11-23/h3,5-6,9-11,16,26H,4,7-8H2,1-2H3/t16-/m0/s1.
What are the key properties of (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 412.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 40617926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).