(5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H21BrN2O4S — CID 94480881

IUPAC(5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccc(Br)c2)cc1
InChIInChI=1S/C27H21BrN2O4S/c1-14-11-15(2)22-20(12-14)35-27(29-22)30-23(17-5-4-6-18(28)13-17)21(25(32)26(30)33)24(31)16-7-9-19(34-3)10-8-16/h4-13,23,31H,1-3H3/t23-/m0/s1
InChIKeyRIGKEERXZCGIDF-QHCPKHFHSA-N
MW549.45 g/mol
LogP6.31
Rot. Bonds4

About (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 94480881) has the molecular formula C27H21BrN2O4S and a molecular weight of 549.45 g/mol. Its IUPAC name is (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID94480881
Molecular FormulaC27H21BrN2O4S
Molecular Weight549.45 g/mol
Exact Mass548.04
IUPAC Name(5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccc(Br)c2)cc1
InChIInChI=1S/C27H21BrN2O4S/c1-14-11-15(2)22-20(12-14)35-27(29-22)30-23(17-5-4-6-18(28)13-17)21(25(32)26(30)33)24(31)16-7-9-19(34-3)10-8-16/h4-13,23,31H,1-3H3/t23-/m0/s1
InChIKeyRIGKEERXZCGIDF-QHCPKHFHSA-N
XLogP6.31
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375099
5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3810610
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4711017
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98319282
(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98324078
(4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6167935
(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121997
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5194512
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3519093
5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3708285
(4E,5S)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98382881
(4E,5R)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98378396

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 94480881) is (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccc(Br)c2)cc1.
What is the InChIKey of (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is RIGKEERXZCGIDF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21BrN2O4S/c1-14-11-15(2)22-20(12-14)35-27(29-22)30-23(17-5-4-6-18(28)13-17)21(25(32)26(30)33)24(31)16-7-9-19(34-3)10-8-16/h4-13,23,31H,1-3H3/t23-/m0/s1.
What are the key properties of (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 549.45 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 94480881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).