1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one

C26H22ClN3O4S2 — CID 4734827

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C26H22ClN3O4S2/c1-4-11-34-18-8-6-5-7-16(18)21-20(22(31)24-13(2)28-14(3)35-24)23(32)25(33)30(21)26-29-17-10-9-15(27)12-19(17)36-26/h5-10,12,21,32H,4,11H2,1-3H3
InChIKeyXXKMEGUQAWJYSX-UHFFFAOYSA-N
MW540.07 g/mol
LogP6.59
Rot. Bonds7

About 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one

1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4734827) has the molecular formula C26H22ClN3O4S2 and a molecular weight of 540.07 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one
PubChem CID4734827
Molecular FormulaC26H22ClN3O4S2
Molecular Weight540.07 g/mol
Exact Mass539.07
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C26H22ClN3O4S2/c1-4-11-34-18-8-6-5-7-16(18)21-20(22(31)24-13(2)28-14(3)35-24)23(32)25(33)30(21)26-29-17-10-9-15(27)12-19(17)36-26/h5-10,12,21,32H,4,11H2,1-3H3
InChIKeyXXKMEGUQAWJYSX-UHFFFAOYSA-N
XLogP6.59
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one with MolForge

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Related Compounds

2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734668
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734782
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734809
2-(4-butoxy-3-ethoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734800
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 4734784
prop-2-enyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-(2-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733673
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734760
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 4734829
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 4734732
2-(2,3-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 4734734
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734632
2-(4-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734611

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one (CID 4734827) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is XXKMEGUQAWJYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S2/c1-4-11-34-18-8-6-5-7-16(18)21-20(22(31)24-13(2)28-14(3)35-24)23(32)25(33)30(21)26-29-17-10-9-15(27)12-19(17)36-26/h5-10,12,21,32H,4,11H2,1-3H3.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 540.07 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4734827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).