6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one

C17H14ClFN6OS — CID 122637682

IUPAC6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1cnnn1-c1cnc(NC(C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)s1
InChIInChI=1S/C17H14ClFN6OS/c1-8-6-21-24-25(8)15-7-20-17(27-15)22-9(2)11-3-10-4-12(18)13(19)5-14(10)23-16(11)26/h3-7,9H,1-2H3,(H,20,22)(H,23,26)
InChIKeyZSZPCVLEESJSKR-UHFFFAOYSA-N
MW404.86 g/mol
LogP3.84
Rot. Bonds4

About 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one

6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 122637682) has the molecular formula C17H14ClFN6OS and a molecular weight of 404.86 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID122637682
Molecular FormulaC17H14ClFN6OS
Molecular Weight404.86 g/mol
Exact Mass404.06
IUPAC Name6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1cnnn1-c1cnc(NC(C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)s1
InChIInChI=1S/C17H14ClFN6OS/c1-8-6-21-24-25(8)15-7-20-17(27-15)22-9(2)11-3-10-4-12(18)13(19)5-14(10)23-16(11)26/h3-7,9H,1-2H3,(H,20,22)(H,23,26)
InChIKeyZSZPCVLEESJSKR-UHFFFAOYSA-N
XLogP3.84
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 122637682) is 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one is Cc1cnnn1-c1cnc(NC(C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)s1.
What is the InChIKey of 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is ZSZPCVLEESJSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6OS/c1-8-6-21-24-25(8)15-7-20-17(27-15)22-9(2)11-3-10-4-12(18)13(19)5-14(10)23-16(11)26/h3-7,9H,1-2H3,(H,20,22)(H,23,26).
What are the key properties of 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 404.86 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3-[1-[[5-(5-methyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 122637682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).