1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C24H14ClF3N2O4S — CID 58286018

IUPAC1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C24H14ClF3N2O4S/c1-11-5-10-15(34-11)20(31)17-19(12-6-8-13(9-7-12)24(26,27)28)30(22(33)21(17)32)23-29-18-14(25)3-2-4-16(18)35-23/h2-10,19,32H,1H3
InChIKeySFURDCBTVXGYKV-UHFFFAOYSA-N
MW518.90 g/mol
LogP6.65
Rot. Bonds4

About 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 58286018) has the molecular formula C24H14ClF3N2O4S and a molecular weight of 518.90 g/mol. Its IUPAC name is 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID58286018
Molecular FormulaC24H14ClF3N2O4S
Molecular Weight518.90 g/mol
Exact Mass518.03
IUPAC Name1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C24H14ClF3N2O4S/c1-11-5-10-15(34-11)20(31)17-19(12-6-8-13(9-7-12)24(26,27)28)30(22(33)21(17)32)23-29-18-14(25)3-2-4-16(18)35-23/h2-10,19,32H,1H3
InChIKeySFURDCBTVXGYKV-UHFFFAOYSA-N
XLogP6.65
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.90
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium
CID 145494763
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 4711277
2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 58285929
2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3430793
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 3470381
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
CID 58285998
1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 58286251
(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 992936
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one
CID 7082696
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18814461

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 58286018) is 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is SFURDCBTVXGYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N2O4S/c1-11-5-10-15(34-11)20(31)17-19(12-6-8-13(9-7-12)24(26,27)28)30(22(33)21(17)32)23-29-18-14(25)3-2-4-16(18)35-23/h2-10,19,32H,1H3.
What are the key properties of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 518.90 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58286018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).