5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide

C19H17ClF2N2O4S — CID 171074595

IUPAC5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
SMILESCOCCOCc1cc(Cl)cc(C(=O)Nc2nc3ccc(C(F)F)cc3s2)c1O
InChIInChI=1S/C19H17ClF2N2O4S/c1-27-4-5-28-9-11-6-12(20)8-13(16(11)25)18(26)24-19-23-14-3-2-10(17(21)22)7-15(14)29-19/h2-3,6-8,17,25H,4-5,9H2,1H3,(H,23,24,26)
InChIKeyUYKIQTOLDPNWEN-UHFFFAOYSA-N
MW442.87 g/mol
LogP5.01
Rot. Bonds8

About 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide

5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide (PubChem CID 171074595) has the molecular formula C19H17ClF2N2O4S and a molecular weight of 442.87 g/mol. Its IUPAC name is 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
PubChem CID171074595
Molecular FormulaC19H17ClF2N2O4S
Molecular Weight442.87 g/mol
Exact Mass442.06
IUPAC Name5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
SMILESCOCCOCc1cc(Cl)cc(C(=O)Nc2nc3ccc(C(F)F)cc3s2)c1O
InChIInChI=1S/C19H17ClF2N2O4S/c1-27-4-5-28-9-11-6-12(20)8-13(16(11)25)18(26)24-19-23-14-3-2-10(17(21)22)7-15(14)29-19/h2-3,6-8,17,25H,4-5,9H2,1H3,(H,23,24,26)
InChIKeyUYKIQTOLDPNWEN-UHFFFAOYSA-N
XLogP5.01
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074266
5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074273
3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074399
N-[2-bromo-4-(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 176911559
5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide
CID 171074581
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 176911591
2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol
CID 174314138
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 3528425
N-(1,3-benzothiazol-2-yl)-2-chloro-5-hydroxybenzamide
CID 106501274
2,5-dihydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103687616

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide?
The IUPAC name of 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide (CID 171074595) is 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide.
What is the SMILES notation for 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide?
The canonical SMILES for 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide is COCCOCc1cc(Cl)cc(C(=O)Nc2nc3ccc(C(F)F)cc3s2)c1O.
What is the InChIKey of 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide?
The InChIKey is UYKIQTOLDPNWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4S/c1-27-4-5-28-9-11-6-12(20)8-13(16(11)25)18(26)24-19-23-14-3-2-10(17(21)22)7-15(14)29-19/h2-3,6-8,17,25H,4-5,9H2,1H3,(H,23,24,26).
What are the key properties of 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide?
5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide has a molecular weight of 442.87 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide is sourced from PubChem (CID 171074595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).