(3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione

C23H25FN2O4S — CID 40971492

IUPAC(3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
SMILESCCCCN1C(=O)[C@H]2CS[C@@H](c3ccc(OC)c(COc4ccccc4F)c3)N2C1=O
InChIInChI=1S/C23H25FN2O4S/c1-3-4-11-25-21(27)18-14-31-22(26(18)23(25)28)15-9-10-19(29-2)16(12-15)13-30-20-8-6-5-7-17(20)24/h5-10,12,18,22H,3-4,11,13-14H2,1-2H3/t18-,22+/m1/s1
InChIKeyNOWUBPCUQAMEMO-GCJKJVERSA-N
MW444.53 g/mol
LogP4.59
Rot. Bonds8

About (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione

(3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione (PubChem CID 40971492) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione.

Molecular Properties

Compound Name(3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
PubChem CID40971492
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name(3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
SMILESCCCCN1C(=O)[C@H]2CS[C@@H](c3ccc(OC)c(COc4ccccc4F)c3)N2C1=O
InChIInChI=1S/C23H25FN2O4S/c1-3-4-11-25-21(27)18-14-31-22(26(18)23(25)28)15-9-10-19(29-2)16(12-15)13-30-20-8-6-5-7-17(20)24/h5-10,12,18,22H,3-4,11,13-14H2,1-2H3/t18-,22+/m1/s1
InChIKeyNOWUBPCUQAMEMO-GCJKJVERSA-N
XLogP4.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7662032
(2R,4R)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7662029
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3601356
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
1-[3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863622
3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]propan-1-amine
CID 165355065
(2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 1011888
(7S)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093646
(5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547428

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The IUPAC name of (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione (CID 40971492) is (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione.
What is the SMILES notation for (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The canonical SMILES for (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione is CCCCN1C(=O)[C@H]2CS[C@@H](c3ccc(OC)c(COc4ccccc4F)c3)N2C1=O.
What is the InChIKey of (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The InChIKey is NOWUBPCUQAMEMO-GCJKJVERSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-3-4-11-25-21(27)18-14-31-22(26(18)23(25)28)15-9-10-19(29-2)16(12-15)13-30-20-8-6-5-7-17(20)24/h5-10,12,18,22H,3-4,11,13-14H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
(3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione has a molecular weight of 444.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-6-butyl-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione is sourced from PubChem (CID 40971492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).