(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one

C22H18BrN3O3S — CID 659665

IUPAC(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)S/C1=C1\C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C22H18BrN3O3S/c23-15-6-7-17-16(12-15)18(21(28)26(17)13-14-4-2-1-3-5-14)19-20(27)24-22(30-19)25-8-10-29-11-9-25/h1-7,12H,8-11,13H2/b19-18-
InChIKeyOPBLYRURJLONOC-HNENSFHCSA-N
MW484.38 g/mol
LogP3.67
Rot. Bonds2

About (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one

(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 659665) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID659665
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)S/C1=C1\C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C22H18BrN3O3S/c23-15-6-7-17-16(12-15)18(21(28)26(17)13-14-4-2-1-3-5-14)19-20(27)24-22(30-19)25-8-10-29-11-9-25/h1-7,12H,8-11,13H2/b19-18-
InChIKeyOPBLYRURJLONOC-HNENSFHCSA-N
XLogP3.67
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one (CID 659665) is (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCOCC2)S/C1=C1\C(=O)N(Cc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is OPBLYRURJLONOC-HNENSFHCSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c23-15-6-7-17-16(12-15)18(21(28)26(17)13-14-4-2-1-3-5-14)19-20(27)24-22(30-19)25-8-10-29-11-9-25/h1-7,12H,8-11,13H2/b19-18-.
What are the key properties of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one?
(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 484.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 659665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).