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

C20H15FN4O2S — CID 138714031

IUPACN-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1cccc(NCC#Cc2cc3sc(N)nc3c(O)c2F)c1
InChIInChI=1S/C20H15FN4O2S/c1-2-16(26)24-11-12-5-3-7-14(9-12)23-8-4-6-13-10-15-18(19(27)17(13)21)25-20(22)28-15/h1,3,5,7,9-10,23,27H,8,11H2,(H2,22,25)(H,24,26)
InChIKeyRVDARQPRAPZZMK-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.44
Rot. Bonds4

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

N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide (PubChem CID 138714031) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
PubChem CID138714031
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC NameN-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1cccc(NCC#Cc2cc3sc(N)nc3c(O)c2F)c1
InChIInChI=1S/C20H15FN4O2S/c1-2-16(26)24-11-12-5-3-7-14(9-12)23-8-4-6-13-10-15-18(19(27)17(13)21)25-20(22)28-15/h1,3,5,7,9-10,23,27H,8,11H2,(H2,22,25)(H,24,26)
InChIKeyRVDARQPRAPZZMK-UHFFFAOYSA-N
XLogP2.44
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The IUPAC name of N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide (CID 138714031) is N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide.
What is the SMILES notation for N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The canonical SMILES for N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide is C#CC(=O)NCc1cccc(NCC#Cc2cc3sc(N)nc3c(O)c2F)c1.
What is the InChIKey of N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The InChIKey is RVDARQPRAPZZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c1-2-16(26)24-11-12-5-3-7-14(9-12)23-8-4-6-13-10-15-18(19(27)17(13)21)25-20(22)28-15/h1,3,5,7,9-10,23,27H,8,11H2,(H2,22,25)(H,24,26).
What are the key properties of N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide has a molecular weight of 394.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide is sourced from PubChem (CID 138714031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).