5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

C16H12BrN3OS — CID 3136576

IUPAC5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(NN=C(c3ccccc3)S2)c2cc(Br)ccc21
InChIInChI=1S/C16H12BrN3OS/c1-20-13-8-7-11(17)9-12(13)16(15(20)21)19-18-14(22-16)10-5-3-2-4-6-10/h2-9,19H,1H3
InChIKeyGEXAYXAKZPOPPW-UHFFFAOYSA-N
MW374.26 g/mol
LogP3.28
Rot. Bonds1

About 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 3136576) has the molecular formula C16H12BrN3OS and a molecular weight of 374.26 g/mol. Its IUPAC name is 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID3136576
Molecular FormulaC16H12BrN3OS
Molecular Weight374.26 g/mol
Exact Mass372.99
IUPAC Name5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(NN=C(c3ccccc3)S2)c2cc(Br)ccc21
InChIInChI=1S/C16H12BrN3OS/c1-20-13-8-7-11(17)9-12(13)16(15(20)21)19-18-14(22-16)10-5-3-2-4-6-10/h2-9,19H,1H3
InChIKeyGEXAYXAKZPOPPW-UHFFFAOYSA-N
XLogP3.28
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 3136576) is 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is CN1C(=O)C2(NN=C(c3ccccc3)S2)c2cc(Br)ccc21.
What is the InChIKey of 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is GEXAYXAKZPOPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3OS/c1-20-13-8-7-11(17)9-12(13)16(15(20)21)19-18-14(22-16)10-5-3-2-4-6-10/h2-9,19H,1H3.
What are the key properties of 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 374.26 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 3136576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).