(3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C22H18ClFN4OS2 — CID 29092425

IUPAC(3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-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(c4nn(Cc5ccc(F)cc5)cc4Cl)C(=S)N32)cc1
InChIInChI=1S/C22H18ClFN4OS2/c1-13-2-6-15(7-3-13)21-27-18(12-31-21)20(29)28(22(27)30)19-17(23)11-26(25-19)10-14-4-8-16(24)9-5-14/h2-9,11,18,21H,10,12H2,1H3/t18-,21-/m1/s1
InChIKeyINYMOTGZPITZJB-WIYYLYMNSA-N
MW473.00 g/mol
LogP4.78
Rot. Bonds4

About (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

(3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 29092425) has the molecular formula C22H18ClFN4OS2 and a molecular weight of 473.00 g/mol. Its IUPAC name is (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name(3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID29092425
Molecular FormulaC22H18ClFN4OS2
Molecular Weight473.00 g/mol
Exact Mass472.06
IUPAC Name(3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-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(c4nn(Cc5ccc(F)cc5)cc4Cl)C(=S)N32)cc1
InChIInChI=1S/C22H18ClFN4OS2/c1-13-2-6-15(7-3-13)21-27-18(12-31-21)20(29)28(22(27)30)19-17(23)11-26(25-19)10-14-4-8-16(24)9-5-14/h2-9,11,18,21H,10,12H2,1H3/t18-,21-/m1/s1
InChIKeyINYMOTGZPITZJB-WIYYLYMNSA-N
XLogP4.78
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.78
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 (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The IUPAC name of (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 29092425) is (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-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 (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The canonical SMILES for (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-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(c4nn(Cc5ccc(F)cc5)cc4Cl)C(=S)N32)cc1.
What is the InChIKey of (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is INYMOTGZPITZJB-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H18ClFN4OS2/c1-13-2-6-15(7-3-13)21-27-18(12-31-21)20(29)28(22(27)30)19-17(23)11-26(25-19)10-14-4-8-16(24)9-5-14/h2-9,11,18,21H,10,12H2,1H3/t18-,21-/m1/s1.
What are the key properties of (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 473.00 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-6-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 29092425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).