thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone

C11H13NO4S — CID 142936854

IUPACthiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CS2)cc(OC)c1OC
InChIInChI=1S/C11H13NO4S/c1-14-8-4-7(11(13)12-6-17-12)5-9(15-2)10(8)16-3/h4-5H,6H2,1-3H3
InChIKeyFWOZHQIMOSVYGV-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.77
Rot. Bonds4

About thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone

thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 142936854) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Namethiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
PubChem CID142936854
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namethiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CS2)cc(OC)c1OC
InChIInChI=1S/C11H13NO4S/c1-14-8-4-7(11(13)12-6-17-12)5-9(15-2)10(8)16-3/h4-5H,6H2,1-3H3
InChIKeyFWOZHQIMOSVYGV-UHFFFAOYSA-N
XLogP1.77
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215677
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 71752843
(3,5-dimethylmorpholin-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110292317
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119564338
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088

Frequently Asked Questions

What is the IUPAC name of thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone (CID 142936854) is thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CS2)cc(OC)c1OC.
What is the InChIKey of thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is FWOZHQIMOSVYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-14-8-4-7(11(13)12-6-17-12)5-9(15-2)10(8)16-3/h4-5H,6H2,1-3H3.
What are the key properties of thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone?
thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 255.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 142936854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).