(3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide

C19H21NO3S — CID 51360513

IUPAC(3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide
SMILESCc1cccc(CN2[C@H](COCc3ccccc3)C=CS2(=O)=O)c1
InChIInChI=1S/C19H21NO3S/c1-16-6-5-9-18(12-16)13-20-19(10-11-24(20,21)22)15-23-14-17-7-3-2-4-8-17/h2-12,19H,13-15H2,1H3/t19-/m0/s1
InChIKeyBWGFROGEJFKAAN-IBGZPJMESA-N
MW343.45 g/mol
LogP3.24
Rot. Bonds6

About (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide

(3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide (PubChem CID 51360513) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide
PubChem CID51360513
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide
SMILESCc1cccc(CN2[C@H](COCc3ccccc3)C=CS2(=O)=O)c1
InChIInChI=1S/C19H21NO3S/c1-16-6-5-9-18(12-16)13-20-19(10-11-24(20,21)22)15-23-14-17-7-3-2-4-8-17/h2-12,19H,13-15H2,1H3/t19-/m0/s1
InChIKeyBWGFROGEJFKAAN-IBGZPJMESA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793587
N-[(1R)-1-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide
CID 91937936
(6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24789389
(6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011637
(6R,7S)-6-methyl-5-[(2-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011629
(6R,7S)-5-[(2-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011630
(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011633
(6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 25011635
(3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
CID 51359889
(3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide
CID 51360541
(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011628
(5R)-4-benzyl-5-(phenylmethoxymethyl)-1,3,4-oxathiazinane 3,3-dioxide
CID 49865930

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide?
The IUPAC name of (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide (CID 51360513) is (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide?
The canonical SMILES for (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide is Cc1cccc(CN2[C@H](COCc3ccccc3)C=CS2(=O)=O)c1.
What is the InChIKey of (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide?
The InChIKey is BWGFROGEJFKAAN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21NO3S/c1-16-6-5-9-18(12-16)13-20-19(10-11-24(20,21)22)15-23-14-17-7-3-2-4-8-17/h2-12,19H,13-15H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide?
(3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide has a molecular weight of 343.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3-methylphenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 51360513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).