1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C17H10ClF4N5OS — CID 71139096

IUPAC1-(6-chloro-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)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H10ClF4N5OS/c18-9-1-4-13-14(5-9)29-15(24-13)17(21,22)16(28,7-27-8-23-25-26-27)11-3-2-10(19)6-12(11)20/h1-6,8,28H,7H2
InChIKeyVWIDQLCQMLJPJT-UHFFFAOYSA-N
MW443.81 g/mol
LogP3.89
Rot. Bonds5

About 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71139096) has the molecular formula C17H10ClF4N5OS and a molecular weight of 443.81 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71139096
Molecular FormulaC17H10ClF4N5OS
Molecular Weight443.81 g/mol
Exact Mass443.02
IUPAC Name1-(6-chloro-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)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H10ClF4N5OS/c18-9-1-4-13-14(5-9)29-15(24-13)17(21,22)16(28,7-27-8-23-25-26-27)11-3-2-10(19)6-12(11)20/h1-6,8,28H,7H2
InChIKeyVWIDQLCQMLJPJT-UHFFFAOYSA-N
XLogP3.89
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138998
1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138995
(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-(2-chloropyrimidin-5-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71478182
2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-iodo-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol
CID 134572212
1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71477609
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
(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
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759108

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71139096) is 1-(6-chloro-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-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(6-chloro-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)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is VWIDQLCQMLJPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4N5OS/c18-9-1-4-13-14(5-9)29-15(24-13)17(21,22)16(28,7-27-8-23-25-26-27)11-3-2-10(19)6-12(11)20/h1-6,8,28H,7H2.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 443.81 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71139096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).