2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone

C20H21N5O4S — CID 44553680

IUPAC2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone
SMILESCOc1ccc(-n2nnnc2C(=O)Cc2ccc(N3CCCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C20H21N5O4S/c1-29-18-10-8-17(9-11-18)25-20(21-22-23-25)19(26)14-15-4-6-16(7-5-15)24-12-2-3-13-30(24,27)28/h4-11H,2-3,12-14H2,1H3
InChIKeyCKKDXYIRYBICDV-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone

2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone (PubChem CID 44553680) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone
PubChem CID44553680
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone
SMILESCOc1ccc(-n2nnnc2C(=O)Cc2ccc(N3CCCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C20H21N5O4S/c1-29-18-10-8-17(9-11-18)25-20(21-22-23-25)19(26)14-15-4-6-16(7-5-15)24-12-2-3-13-30(24,27)28/h4-11H,2-3,12-14H2,1H3
InChIKeyCKKDXYIRYBICDV-UHFFFAOYSA-N
XLogP2.03
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone with MolForge

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 55595253
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40860018
3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid
CID 98039511
1-[1-(4-methoxyphenyl)tetrazol-5-yl]propan-2-one
CID 166338434
(4-ethylphenyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 134030266
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 24547721
N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]acetamide
CID 30310198
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112505660
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 9404185

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone?
The IUPAC name of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone (CID 44553680) is 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone.
What is the SMILES notation for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone?
The canonical SMILES for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone is COc1ccc(-n2nnnc2C(=O)Cc2ccc(N3CCCCS3(=O)=O)cc2)cc1.
What is the InChIKey of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone?
The InChIKey is CKKDXYIRYBICDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-29-18-10-8-17(9-11-18)25-20(21-22-23-25)19(26)14-15-4-6-16(7-5-15)24-12-2-3-13-30(24,27)28/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone?
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone has a molecular weight of 427.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethanone is sourced from PubChem (CID 44553680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).