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Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate

C21H25FN2O6S — CID 154989760

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2cccc(OC)c2)c(F)c1
InChIInChI=1S/C21H25FN2O6S/c1-29-18-5-3-4-17(13-18)24(21(26)23-8-10-31(27,28)11-9-23)14-16-7-6-15(12-19(16)22)20(25)30-2/h3-7,12-13,27-28H,8-11,14H2,1-2H3
InChIKeyKTCDTCLAXNNKOQ-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.81
Rot. Bonds5

About Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate

Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate (PubChem CID 154989760) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound NameMethyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
PubChem CID154989760
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Namemethyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2cccc(OC)c2)c(F)c1
InChIInChI=1S/C21H25FN2O6S/c1-29-18-5-3-4-17(13-18)24(21(26)23-8-10-31(27,28)11-9-23)14-16-7-6-15(12-19(16)22)20(25)30-2/h3-7,12-13,27-28H,8-11,14H2,1-2H3
InChIKeyKTCDTCLAXNNKOQ-UHFFFAOYSA-N
XLogP3.81
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate?
The IUPAC name of Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate (CID 154989760) is methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate?
The canonical SMILES for Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2cccc(OC)c2)c(F)c1.
What is the InChIKey of Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate?
The InChIKey is KTCDTCLAXNNKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-29-18-5-3-4-17(13-18)24(21(26)23-8-10-31(27,28)11-9-23)14-16-7-6-15(12-19(16)22)20(25)30-2/h3-7,12-13,27-28H,8-11,14H2,1-2H3.
What are the key properties of Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate?
Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate has a molecular weight of 452.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 154989760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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