5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

C17H10ClF3N6O3S — CID 55772897

IUPAC5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C17H10ClF3N6O3S/c1-29-13-6-12(27-7-22-25-26-27)10(18)5-9(13)15(28)24-16-23-11-3-2-8(4-14(11)31-16)30-17(19,20)21/h2-7H,1H3,(H,23,24,28)
InChIKeyJXCYZWTXYQFUOS-UHFFFAOYSA-N
MW470.82 g/mol
LogP4.08
Rot. Bonds5

About 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 55772897) has the molecular formula C17H10ClF3N6O3S and a molecular weight of 470.82 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
PubChem CID55772897
Molecular FormulaC17H10ClF3N6O3S
Molecular Weight470.82 g/mol
Exact Mass470.02
IUPAC Name5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C17H10ClF3N6O3S/c1-29-13-6-12(27-7-22-25-26-27)10(18)5-9(13)15(28)24-16-23-11-3-2-8(4-14(11)31-16)30-17(19,20)21/h2-7H,1H3,(H,23,24,28)
InChIKeyJXCYZWTXYQFUOS-UHFFFAOYSA-N
XLogP4.08
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (CID 55772897) is 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is JXCYZWTXYQFUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6O3S/c1-29-13-6-12(27-7-22-25-26-27)10(18)5-9(13)15(28)24-16-23-11-3-2-8(4-14(11)31-16)30-17(19,20)21/h2-7H,1H3,(H,23,24,28).
What are the key properties of 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 470.82 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 55772897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).