[2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium

C19H17ClFN2O6S2+ — CID 145483628

IUPAC[2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2[OH2+])c2ncc(Cl)s2)cc1F
InChIInChI=1S/C19H16ClFN2O6S2/c1-28-12-4-3-11(16(24)7-12)10-23(19-22-9-17(20)30-19)31(26,27)13-5-6-14(15(21)8-13)18(25)29-2/h3-9,24H,10H2,1-2H3/p+1
InChIKeyDBATZPKSYKEYID-UHFFFAOYSA-O
MW487.94 g/mol
LogP3.56
Rot. Bonds7

About [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium

[2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium (PubChem CID 145483628) has the molecular formula C19H17ClFN2O6S2+ and a molecular weight of 487.94 g/mol. Its IUPAC name is [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium.

Molecular Properties

Compound Name[2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium
PubChem CID145483628
Molecular FormulaC19H17ClFN2O6S2+
Molecular Weight487.94 g/mol
Exact Mass487.02
IUPAC Name[2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2[OH2+])c2ncc(Cl)s2)cc1F
InChIInChI=1S/C19H16ClFN2O6S2/c1-28-12-4-3-11(16(24)7-12)10-23(19-22-9-17(20)30-19)31(26,27)13-5-6-14(15(21)8-13)18(25)29-2/h3-9,24H,10H2,1-2H3/p+1
InChIKeyDBATZPKSYKEYID-UHFFFAOYSA-O
XLogP3.56
TPSA108.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate
CID 145483733
[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium
CID 145483632
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
2-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenol
CID 145483652
5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane
CID 145374224
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 174977354
methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66601389
methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate
CID 70055239

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium?
The IUPAC name of [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium (CID 145483628) is [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium.
What is the SMILES notation for [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium?
The canonical SMILES for [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2[OH2+])c2ncc(Cl)s2)cc1F.
What is the InChIKey of [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium?
The InChIKey is DBATZPKSYKEYID-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16ClFN2O6S2/c1-28-12-4-3-11(16(24)7-12)10-23(19-22-9-17(20)30-19)31(26,27)13-5-6-14(15(21)8-13)18(25)29-2/h3-9,24H,10H2,1-2H3/p+1.
What are the key properties of [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium?
[2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium has a molecular weight of 487.94 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium is sourced from PubChem (CID 145483628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).