(3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C17H11BrCl2N2OS2 — CID 1282122

IUPAC(3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESO=C1[C@@H]2CS[C@@H](c3ccc(Br)cc3)N2C(=S)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11BrCl2N2OS2/c18-10-3-1-9(2-4-10)16-22-14(8-25-16)15(23)21(17(22)24)11-5-6-12(19)13(20)7-11/h1-7,14,16H,8H2/t14-,16-/m0/s1
InChIKeyNLDLDCHKNPTHHO-HOCLYGCPSA-N
MW474.23 g/mol
LogP5.50
Rot. Bonds2

About (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

(3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 1282122) has the molecular formula C17H11BrCl2N2OS2 and a molecular weight of 474.23 g/mol. Its IUPAC name is (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name(3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID1282122
Molecular FormulaC17H11BrCl2N2OS2
Molecular Weight474.23 g/mol
Exact Mass471.89
IUPAC Name(3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESO=C1[C@@H]2CS[C@@H](c3ccc(Br)cc3)N2C(=S)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11BrCl2N2OS2/c18-10-3-1-9(2-4-10)16-22-14(8-25-16)15(23)21(17(22)24)11-5-6-12(19)13(20)7-11/h1-7,14,16H,8H2/t14-,16-/m0/s1
InChIKeyNLDLDCHKNPTHHO-HOCLYGCPSA-N
XLogP5.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.23
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The IUPAC name of (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 1282122) is (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.
What is the SMILES notation for (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The canonical SMILES for (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is O=C1[C@@H]2CS[C@@H](c3ccc(Br)cc3)N2C(=S)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is NLDLDCHKNPTHHO-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H11BrCl2N2OS2/c18-10-3-1-9(2-4-10)16-22-14(8-25-16)15(23)21(17(22)24)11-5-6-12(19)13(20)7-11/h1-7,14,16H,8H2/t14-,16-/m0/s1.
What are the key properties of (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 474.23 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 1282122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).