3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide

C18H14ClF2N3O3S — CID 90153610

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide
SMILESCN(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C18H14ClF2N3O3S/c1-24(2)18(26)23-17(25)15-10(20)4-5-12(16(15)21)27-8-14-22-11-7-9(19)3-6-13(11)28-14/h3-7H,8H2,1-2H3,(H,23,25,26)
InChIKeyBBJBHMSLPSSXMK-UHFFFAOYSA-N
MW425.84 g/mol
LogP4.22
Rot. Bonds4

About 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide (PubChem CID 90153610) has the molecular formula C18H14ClF2N3O3S and a molecular weight of 425.84 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide
PubChem CID90153610
Molecular FormulaC18H14ClF2N3O3S
Molecular Weight425.84 g/mol
Exact Mass425.04
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide
SMILESCN(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C18H14ClF2N3O3S/c1-24(2)18(26)23-17(25)15-10(20)4-5-12(16(15)21)27-8-14-22-11-7-9(19)3-6-13(11)28-14/h3-7H,8H2,1-2H3,(H,23,25,26)
InChIKeyBBJBHMSLPSSXMK-UHFFFAOYSA-N
XLogP4.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide (CID 90153610) is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide is CN(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide?
The InChIKey is BBJBHMSLPSSXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O3S/c1-24(2)18(26)23-17(25)15-10(20)4-5-12(16(15)21)27-8-14-22-11-7-9(19)3-6-13(11)28-14/h3-7H,8H2,1-2H3,(H,23,25,26).
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide?
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide has a molecular weight of 425.84 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide is sourced from PubChem (CID 90153610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).