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

C19H16ClFN6OS — CID 122637756

IUPAC6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one
SMILESC[C@H](Nc1ncc(-n2nncc2C2CC2)s1)c1cc2cc(Cl)c(F)cc2[nH]c1=O
InChIInChI=1S/C19H16ClFN6OS/c1-9(12-4-11-5-13(20)14(21)6-15(11)25-18(12)28)24-19-22-8-17(29-19)27-16(7-23-26-27)10-2-3-10/h4-10H,2-3H2,1H3,(H,22,24)(H,25,28)/t9-/m0/s1
InChIKeyKGEXDUWDPNPJLJ-VIFPVBQESA-N
MW430.90 g/mol
LogP4.41
Rot. Bonds5

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

6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one (PubChem CID 122637756) has the molecular formula C19H16ClFN6OS and a molecular weight of 430.90 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one
PubChem CID122637756
Molecular FormulaC19H16ClFN6OS
Molecular Weight430.90 g/mol
Exact Mass430.08
IUPAC Name6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one
SMILESC[C@H](Nc1ncc(-n2nncc2C2CC2)s1)c1cc2cc(Cl)c(F)cc2[nH]c1=O
InChIInChI=1S/C19H16ClFN6OS/c1-9(12-4-11-5-13(20)14(21)6-15(11)25-18(12)28)24-19-22-8-17(29-19)27-16(7-23-26-27)10-2-3-10/h4-10H,2-3H2,1H3,(H,22,24)(H,25,28)/t9-/m0/s1
InChIKeyKGEXDUWDPNPJLJ-VIFPVBQESA-N
XLogP4.41
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one (CID 122637756) is 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one is C[C@H](Nc1ncc(-n2nncc2C2CC2)s1)c1cc2cc(Cl)c(F)cc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one?
The InChIKey is KGEXDUWDPNPJLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C19H16ClFN6OS/c1-9(12-4-11-5-13(20)14(21)6-15(11)25-18(12)28)24-19-22-8-17(29-19)27-16(7-23-26-27)10-2-3-10/h4-10H,2-3H2,1H3,(H,22,24)(H,25,28)/t9-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one has a molecular weight of 430.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 122637756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).