1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C27H25N3O3S2 — CID 108719888

IUPAC1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C27H25N3O3S2/c1-14-24(34-15(2)28-14)22(31)20-21(16-10-12-17(13-11-16)27(3,4)5)30(25(33)23(20)32)26-29-18-8-6-7-9-19(18)35-26/h6-13,21,32H,1-5H3
InChIKeyIFWKWPXFPSKMNA-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.45
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108719888) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108719888
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C27H25N3O3S2/c1-14-24(34-15(2)28-14)22(31)20-21(16-10-12-17(13-11-16)27(3,4)5)30(25(33)23(20)32)26-29-18-8-6-7-9-19(18)35-26/h6-13,21,32H,1-5H3
InChIKeyIFWKWPXFPSKMNA-UHFFFAOYSA-N
XLogP6.45
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723594
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734902
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698268
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
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734655
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
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
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
2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620896
2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
CID 108719975
2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
CID 4734190
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-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 108719888) is 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is IFWKWPXFPSKMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-14-24(34-15(2)28-14)22(31)20-21(16-10-12-17(13-11-16)27(3,4)5)30(25(33)23(20)32)26-29-18-8-6-7-9-19(18)35-26/h6-13,21,32H,1-5H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 503.65 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108719888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).