1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C17H11F4N5OS — CID 71138998

IUPAC1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C17H11F4N5OS/c18-10-5-6-11(12(19)7-10)16(27,8-26-9-22-24-25-26)17(20,21)15-23-13-3-1-2-4-14(13)28-15/h1-7,9,27H,8H2
InChIKeyBSWSAXNDRRRWHT-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.24
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71138998) has the molecular formula C17H11F4N5OS and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71138998
Molecular FormulaC17H11F4N5OS
Molecular Weight409.37 g/mol
Exact Mass409.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C17H11F4N5OS/c18-10-5-6-11(12(19)7-10)16(27,8-26-9-22-24-25-26)17(20,21)15-23-13-3-1-2-4-14(13)28-15/h1-7,9,27H,8H2
InChIKeyBSWSAXNDRRRWHT-UHFFFAOYSA-N
XLogP3.24
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71139096
(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10573484
1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138995
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-hydroxypropyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71143741
(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759731
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol
CID 171759458
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol
CID 71476550
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759029
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethylsulfanyl)-2-pyridinyl]propan-2-ol
CID 71475733
(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid
CID 137422309
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759162
2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71622077

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71138998) is 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is BSWSAXNDRRRWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5OS/c18-10-5-6-11(12(19)7-10)16(27,8-26-9-22-24-25-26)17(20,21)15-23-13-3-1-2-4-14(13)28-15/h1-7,9,27H,8H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 409.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71138998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).