7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol

C23H22ClF3N6O4S — CID 168949703

IUPAC7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol
SMILESCc1nc(C2OCNOC(c3ccccc3)OCC(N)C2O)n(-c2cc(Cl)c3ncsc3c2C(F)(F)F)n1
InChIInChI=1S/C23H22ClF3N6O4S/c1-11-31-21(33(32-11)15-7-13(24)17-20(38-10-29-17)16(15)23(25,26)27)19-18(34)14(28)8-35-22(37-30-9-36-19)12-5-3-2-4-6-12/h2-7,10,14,18-19,22,30,34H,8-9,28H2,1H3
InChIKeyWOCYVBNKFBLSEX-UHFFFAOYSA-N
MW570.98 g/mol
LogP3.81
Rot. Bonds3

About 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol

7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol (PubChem CID 168949703) has the molecular formula C23H22ClF3N6O4S and a molecular weight of 570.98 g/mol. Its IUPAC name is 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol.

Molecular Properties

Compound Name7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol
PubChem CID168949703
Molecular FormulaC23H22ClF3N6O4S
Molecular Weight570.98 g/mol
Exact Mass570.11
IUPAC Name7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol
SMILESCc1nc(C2OCNOC(c3ccccc3)OCC(N)C2O)n(-c2cc(Cl)c3ncsc3c2C(F)(F)F)n1
InChIInChI=1S/C23H22ClF3N6O4S/c1-11-31-21(33(32-11)15-7-13(24)17-20(38-10-29-17)16(15)23(25,26)27)19-18(34)14(28)8-35-22(37-30-9-36-19)12-5-3-2-4-6-12/h2-7,10,14,18-19,22,30,34H,8-9,28H2,1H3
InChIKeyWOCYVBNKFBLSEX-UHFFFAOYSA-N
XLogP3.81
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol with MolForge

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Related Compounds

[(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium
CID 168949668
(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175500978
(6S,8aR)-8-azido-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174084573
2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile
CID 164563084
(5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
CID 163305596
(8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine
CID 164563221
(6S,8aR)-6-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174020453
(5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol
CID 168949619
tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 168949861
(8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175183334
tert-butyl N-[[7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 167154148
(6S,8aR)-6-[2-(2,5-dibromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174020467

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol?
The IUPAC name of 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol (CID 168949703) is 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol.
What is the SMILES notation for 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol?
The canonical SMILES for 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol is Cc1nc(C2OCNOC(c3ccccc3)OCC(N)C2O)n(-c2cc(Cl)c3ncsc3c2C(F)(F)F)n1.
What is the InChIKey of 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol?
The InChIKey is WOCYVBNKFBLSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O4S/c1-11-31-21(33(32-11)15-7-13(24)17-20(38-10-29-17)16(15)23(25,26)27)19-18(34)14(28)8-35-22(37-30-9-36-19)12-5-3-2-4-6-12/h2-7,10,14,18-19,22,30,34H,8-9,28H2,1H3.
What are the key properties of 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol?
7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol has a molecular weight of 570.98 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol is sourced from PubChem (CID 168949703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).