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

C17H18N4OS2 — CID 29091946

IUPAC(3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc([C@@H]2SC[C@H]3C(=O)N(c4cnn(C)c4C)C(=S)N32)cc1
InChIInChI=1S/C17H18N4OS2/c1-10-4-6-12(7-5-10)16-21-14(9-24-16)15(22)20(17(21)23)13-8-18-19(3)11(13)2/h4-8,14,16H,9H2,1-3H3/t14-,16-/m0/s1
InChIKeyXCAROMLUNNSIAQ-HOCLYGCPSA-N
MW358.49 g/mol
LogP2.78
Rot. Bonds2

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

(3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 29091946) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name(3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID29091946
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name(3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc([C@@H]2SC[C@H]3C(=O)N(c4cnn(C)c4C)C(=S)N32)cc1
InChIInChI=1S/C17H18N4OS2/c1-10-4-6-12(7-5-10)16-21-14(9-24-16)15(22)20(17(21)23)13-8-18-19(3)11(13)2/h4-8,14,16H,9H2,1-3H3/t14-,16-/m0/s1
InChIKeyXCAROMLUNNSIAQ-HOCLYGCPSA-N
XLogP2.78
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The IUPAC name of (3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 29091946) is (3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.
What is the SMILES notation for (3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The canonical SMILES for (3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is Cc1ccc([C@@H]2SC[C@H]3C(=O)N(c4cnn(C)c4C)C(=S)N32)cc1.
What is the InChIKey of (3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is XCAROMLUNNSIAQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-10-4-6-12(7-5-10)16-21-14(9-24-16)15(22)20(17(21)23)13-8-18-19(3)11(13)2/h4-8,14,16H,9H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 358.49 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 29091946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).