N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide

C19H12BrN3O3S2 — CID 3721568

IUPACN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C19H12BrN3O3S2/c20-11-6-7-13-12(9-11)15(17(25)21-13)16-18(26)23(19(27)28-16)22-14(24)8-10-4-2-1-3-5-10/h1-7,9,26H,8H2,(H,22,24)
InChIKeyCIEGIRKYLROCGB-UHFFFAOYSA-N
MW474.36 g/mol
LogP2.42
Rot. Bonds4

About N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide

N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide (PubChem CID 3721568) has the molecular formula C19H12BrN3O3S2 and a molecular weight of 474.36 g/mol. Its IUPAC name is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide
PubChem CID3721568
Molecular FormulaC19H12BrN3O3S2
Molecular Weight474.36 g/mol
Exact Mass472.95
IUPAC NameN-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C19H12BrN3O3S2/c20-11-6-7-13-12(9-11)15(17(25)21-13)16-18(26)23(19(27)28-16)22-14(24)8-10-4-2-1-3-5-10/h1-7,9,26H,8H2,(H,22,24)
InChIKeyCIEGIRKYLROCGB-UHFFFAOYSA-N
XLogP2.42
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide?
The IUPAC name of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide (CID 3721568) is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S.
What is the InChIKey of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide?
The InChIKey is CIEGIRKYLROCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O3S2/c20-11-6-7-13-12(9-11)15(17(25)21-13)16-18(26)23(19(27)28-16)22-14(24)8-10-4-2-1-3-5-10/h1-7,9,26H,8H2,(H,22,24).
What are the key properties of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide?
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide has a molecular weight of 474.36 g/mol, XLogP of 2.42, 4 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-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetamide is sourced from PubChem (CID 3721568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).