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

C27H23ClN2O5S2 — CID 3375379

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC
InChIInChI=1S/C27H23ClN2O5S2/c1-3-11-35-18-10-7-15(13-19(18)34-4-2)23-22(24(31)20-6-5-12-36-20)25(32)26(33)30(23)27-29-17-9-8-16(28)14-21(17)37-27/h5-10,12-14,23,32H,3-4,11H2,1-2H3
InChIKeyWDKMGONDVXTIMO-UHFFFAOYSA-N
MW555.08 g/mol
LogP6.98
Rot. Bonds9

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

1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3375379) has the molecular formula C27H23ClN2O5S2 and a molecular weight of 555.08 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3375379
Molecular FormulaC27H23ClN2O5S2
Molecular Weight555.08 g/mol
Exact Mass554.07
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC
InChIInChI=1S/C27H23ClN2O5S2/c1-3-11-35-18-10-7-15(13-19(18)34-4-2)23-22(24(31)20-6-5-12-36-20)25(32)26(33)30(23)27-29-17-9-8-16(28)14-21(17)37-27/h5-10,12-14,23,32H,3-4,11H2,1-2H3
InChIKeyWDKMGONDVXTIMO-UHFFFAOYSA-N
XLogP6.98
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.08
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3379279
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3422562
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-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4268646
2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3374589
2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3729214
(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6314636
5-(4-butoxy-3-ethoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5261318
2-(4-butoxy-3-ethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3400528
methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3382537
prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3380828

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3375379) is 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is WDKMGONDVXTIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5S2/c1-3-11-35-18-10-7-15(13-19(18)34-4-2)23-22(24(31)20-6-5-12-36-20)25(32)26(33)30(23)27-29-17-9-8-16(28)14-21(17)37-27/h5-10,12-14,23,32H,3-4,11H2,1-2H3.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 555.08 g/mol, XLogP of 6.98, 9 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)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3375379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).