4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid

C20H24N2O5S — CID 134584942

IUPAC4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid
SMILESCc1ccccc1N(Cc1ccc(C(=O)O)cc1)C(=O)N1CCS(O)(O)CC1
InChIInChI=1S/C20H24N2O5S/c1-15-4-2-3-5-18(15)22(14-16-6-8-17(9-7-16)19(23)24)20(25)21-10-12-28(26,27)13-11-21/h2-9,26-27H,10-14H2,1H3,(H,23,24)
InChIKeyTVBKNSQKQIOZGX-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.89
Rot. Bonds4

About 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid

4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid (PubChem CID 134584942) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid
PubChem CID134584942
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid
SMILESCc1ccccc1N(Cc1ccc(C(=O)O)cc1)C(=O)N1CCS(O)(O)CC1
InChIInChI=1S/C20H24N2O5S/c1-15-4-2-3-5-18(15)22(14-16-6-8-17(9-7-16)19(23)24)20(25)21-10-12-28(26,27)13-11-21/h2-9,26-27H,10-14H2,1H3,(H,23,24)
InChIKeyTVBKNSQKQIOZGX-UHFFFAOYSA-N
XLogP3.89
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate
CID 154989705
N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894116
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 157195734
4-tert-butyl-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584094
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
CID 61405190
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
CID 134584439

Frequently Asked Questions

What is the IUPAC name of 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid?
The IUPAC name of 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid (CID 134584942) is 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid is Cc1ccccc1N(Cc1ccc(C(=O)O)cc1)C(=O)N1CCS(O)(O)CC1.
What is the InChIKey of 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid?
The InChIKey is TVBKNSQKQIOZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15-4-2-3-5-18(15)22(14-16-6-8-17(9-7-16)19(23)24)20(25)21-10-12-28(26,27)13-11-21/h2-9,26-27H,10-14H2,1H3,(H,23,24).
What are the key properties of 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid?
4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid has a molecular weight of 404.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 134584942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).