N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide

C22H17BrN4O3S — CID 5207979

IUPACN-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide
SMILESC=CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=NNC(=O)Cc1ccccc1
InChIInChI=1S/C22H17BrN4O3S/c1-2-10-27-21(30)19(18-15-12-14(23)8-9-16(15)24-20(18)29)31-22(27)26-25-17(28)11-13-6-4-3-5-7-13/h2-9,12,30H,1,10-11H2,(H,25,28)
InChIKeyHHRPTDOSOUCBMZ-UHFFFAOYSA-N
MW497.37 g/mol
LogP1.74
Rot. Bonds6

About N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide

N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide (PubChem CID 5207979) has the molecular formula C22H17BrN4O3S and a molecular weight of 497.37 g/mol. Its IUPAC name is N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide
PubChem CID5207979
Molecular FormulaC22H17BrN4O3S
Molecular Weight497.37 g/mol
Exact Mass496.02
IUPAC NameN-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide
SMILESC=CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=NNC(=O)Cc1ccccc1
InChIInChI=1S/C22H17BrN4O3S/c1-2-10-27-21(30)19(18-15-12-14(23)8-9-16(15)24-20(18)29)31-22(27)26-25-17(28)11-13-6-4-3-5-7-13/h2-9,12,30H,1,10-11H2,(H,25,28)
InChIKeyHHRPTDOSOUCBMZ-UHFFFAOYSA-N
XLogP1.74
TPSA96.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide?
The IUPAC name of N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide (CID 5207979) is N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide.
What is the SMILES notation for N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide?
The canonical SMILES for N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide is C=CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=NNC(=O)Cc1ccccc1.
What is the InChIKey of N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide?
The InChIKey is HHRPTDOSOUCBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O3S/c1-2-10-27-21(30)19(18-15-12-14(23)8-9-16(15)24-20(18)29)31-22(27)26-25-17(28)11-13-6-4-3-5-7-13/h2-9,12,30H,1,10-11H2,(H,25,28).
What are the key properties of N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide?
N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide has a molecular weight of 497.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylacetamide is sourced from PubChem (CID 5207979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).