N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide

C21H16FN3O2S — CID 165063160

IUPACN-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1cccc(NCC#Cc2cc3sc(C)nc3c(O)c2F)c1
InChIInChI=1S/C21H16FN3O2S/c1-3-18(26)24-12-14-6-4-8-16(10-14)23-9-5-7-15-11-17-20(21(27)19(15)22)25-13(2)28-17/h1,4,6,8,10-11,23,27H,9,12H2,2H3,(H,24,26)
InChIKeyUUSJPWJAYPCRHD-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.16
Rot. Bonds4

About N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide

N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide (PubChem CID 165063160) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
PubChem CID165063160
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC NameN-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1cccc(NCC#Cc2cc3sc(C)nc3c(O)c2F)c1
InChIInChI=1S/C21H16FN3O2S/c1-3-18(26)24-12-14-6-4-8-16(10-14)23-9-5-7-15-11-17-20(21(27)19(15)22)25-13(2)28-17/h1,4,6,8,10-11,23,27H,9,12H2,2H3,(H,24,26)
InChIKeyUUSJPWJAYPCRHD-UHFFFAOYSA-N
XLogP3.16
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The IUPAC name of N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide (CID 165063160) is N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide.
What is the SMILES notation for N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The canonical SMILES for N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide is C#CC(=O)NCc1cccc(NCC#Cc2cc3sc(C)nc3c(O)c2F)c1.
What is the InChIKey of N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The InChIKey is UUSJPWJAYPCRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-3-18(26)24-12-14-6-4-8-16(10-14)23-9-5-7-15-11-17-20(21(27)19(15)22)25-13(2)28-17/h1,4,6,8,10-11,23,27H,9,12H2,2H3,(H,24,26).
What are the key properties of N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide has a molecular weight of 393.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(5-fluoro-4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide is sourced from PubChem (CID 165063160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).