[(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone

C22H19NO3S — CID 7315258

IUPAC[(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone
SMILESCc1ccc(N2[C@H](c3ccccc3)[C@H](C(=O)c3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)23-20(17-8-4-2-5-9-17)22(27(23,25)26)21(24)18-10-6-3-7-11-18/h2-15,20,22H,1H3/t20-,22-/m1/s1
InChIKeyJCBKAJRTLFSXJL-IFMALSPDSA-N
MW377.47 g/mol
LogP4.14
Rot. Bonds4

About [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone

[(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone (PubChem CID 7315258) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone
PubChem CID7315258
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name[(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone
SMILESCc1ccc(N2[C@H](c3ccccc3)[C@H](C(=O)c3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)23-20(17-8-4-2-5-9-17)22(27(23,25)26)21(24)18-10-6-3-7-11-18/h2-15,20,22H,1H3/t20-,22-/m1/s1
InChIKeyJCBKAJRTLFSXJL-IFMALSPDSA-N
XLogP4.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 162404433
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613983
ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482829
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
(3S,4S)-3-methyl-1-(4-methylphenyl)-4-phenylazetidin-2-one
CID 154718550
[(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
CID 15836822
2-(4-benzoyl-2,3-dioxo-5-phenylpyrrolidin-1-yl)acetic acid
CID 24828116
(3-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl)-phenylmethanone
CID 10849287
benzoic acid;4-methylbenzoic acid
CID 71272637

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone?
The IUPAC name of [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone (CID 7315258) is [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone is Cc1ccc(N2[C@H](c3ccccc3)[C@H](C(=O)c3ccccc3)S2(=O)=O)cc1.
What is the InChIKey of [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone?
The InChIKey is JCBKAJRTLFSXJL-IFMALSPDSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)23-20(17-8-4-2-5-9-17)22(27(23,25)26)21(24)18-10-6-3-7-11-18/h2-15,20,22H,1H3/t20-,22-/m1/s1.
What are the key properties of [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone?
[(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone has a molecular weight of 377.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone is sourced from PubChem (CID 7315258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).