4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole

C25H22N2O4S2 — CID 129196068

IUPAC4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole
SMILESO=S(O)Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1csc(-c3ccccc3)n1)[C@@H]2O
InChIInChI=1S/C25H22N2O4S2/c28-24-18(12-19-15-32-25(26-19)16-6-2-1-3-7-16)14-31-23-13-17(10-11-21(23)24)20-8-4-5-9-22(20)27-33(29)30/h1-11,13,15,18,24,27-28H,12,14H2,(H,29,30)/t18-,24+/m1/s1
InChIKeyILXPJPOICDHUMN-KOSHJBKYSA-N
MW478.60 g/mol
LogP5.31
Rot. Bonds6

About 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole

4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 129196068) has the molecular formula C25H22N2O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID129196068
Molecular FormulaC25H22N2O4S2
Molecular Weight478.60 g/mol
Exact Mass478.10
IUPAC Name4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole
SMILESO=S(O)Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1csc(-c3ccccc3)n1)[C@@H]2O
InChIInChI=1S/C25H22N2O4S2/c28-24-18(12-19-15-32-25(26-19)16-6-2-1-3-7-16)14-31-23-13-17(10-11-21(23)24)20-8-4-5-9-22(20)27-33(29)30/h1-11,13,15,18,24,27-28H,12,14H2,(H,29,30)/t18-,24+/m1/s1
InChIKeyILXPJPOICDHUMN-KOSHJBKYSA-N
XLogP5.31
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole (CID 129196068) is 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole is O=S(O)Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1csc(-c3ccccc3)n1)[C@@H]2O.
What is the InChIKey of 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is ILXPJPOICDHUMN-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H22N2O4S2/c28-24-18(12-19-15-32-25(26-19)16-6-2-1-3-7-16)14-31-23-13-17(10-11-21(23)24)20-8-4-5-9-22(20)27-33(29)30/h1-11,13,15,18,24,27-28H,12,14H2,(H,29,30)/t18-,24+/m1/s1.
What are the key properties of 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 478.60 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 129196068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).