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

C29H23N3O4S2 — CID 4734732

IUPAC3-(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
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccc4ccccc34)sc2c1
InChIInChI=1S/C29H23N3O4S2/c1-4-36-18-12-13-21-22(14-18)38-29(31-21)32-24(20-11-7-9-17-8-5-6-10-19(17)20)23(26(34)28(32)35)25(33)27-15(2)30-16(3)37-27/h5-14,24,34H,4H2,1-3H3
InChIKeyRSJXSNYWYIJUOU-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.70
Rot. Bonds6

About 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

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 (PubChem CID 4734732) has the molecular formula C29H23N3O4S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID4734732
Molecular FormulaC29H23N3O4S2
Molecular Weight541.65 g/mol
Exact Mass541.11
IUPAC Name3-(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
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccc4ccccc34)sc2c1
InChIInChI=1S/C29H23N3O4S2/c1-4-36-18-12-13-21-22(14-18)38-29(31-21)32-24(20-11-7-9-17-8-5-6-10-19(17)20)23(26(34)28(32)35)25(33)27-15(2)30-16(3)37-27/h5-14,24,34H,4H2,1-3H3
InChIKeyRSJXSNYWYIJUOU-UHFFFAOYSA-N
XLogP6.70
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4734708
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734700
2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 4734718
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
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677184
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734606
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
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccc4ccccc34)sc2c1.
What is the InChIKey of 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?
The InChIKey is RSJXSNYWYIJUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S2/c1-4-36-18-12-13-21-22(14-18)38-29(31-21)32-24(20-11-7-9-17-8-5-6-10-19(17)20)23(26(34)28(32)35)25(33)27-15(2)30-16(3)37-27/h5-14,24,34H,4H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 541.65 g/mol, XLogP of 6.70, 6 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-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4734732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).