1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol

C17H14ClF2N3OS — CID 133451931

IUPAC1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESOC(CNc1nnc(Cc2ccccc2F)s1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H14ClF2N3OS/c18-12-6-5-11(7-14(12)20)15(24)9-21-17-23-22-16(25-17)8-10-3-1-2-4-13(10)19/h1-7,15,24H,8-9H2,(H,21,23)
InChIKeyMPUIZQQJQWSDNK-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.21
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol

1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol (PubChem CID 133451931) has the molecular formula C17H14ClF2N3OS and a molecular weight of 381.84 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol
PubChem CID133451931
Molecular FormulaC17H14ClF2N3OS
Molecular Weight381.84 g/mol
Exact Mass381.05
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESOC(CNc1nnc(Cc2ccccc2F)s1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H14ClF2N3OS/c18-12-6-5-11(7-14(12)20)15(24)9-21-17-23-22-16(25-17)8-10-3-1-2-4-13(10)19/h1-7,15,24H,8-9H2,(H,21,23)
InChIKeyMPUIZQQJQWSDNK-UHFFFAOYSA-N
XLogP4.21
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol (CID 133451931) is 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol is OC(CNc1nnc(Cc2ccccc2F)s1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol?
The InChIKey is MPUIZQQJQWSDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3OS/c18-12-6-5-11(7-14(12)20)15(24)9-21-17-23-22-16(25-17)8-10-3-1-2-4-13(10)19/h1-7,15,24H,8-9H2,(H,21,23).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol?
1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol has a molecular weight of 381.84 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol is sourced from PubChem (CID 133451931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).