N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide

C19H17FN4O3S2 — CID 138713868

IUPACN-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1cccc(NCC#Cc2cc(O)c3nc(N)sc3c2)c1F
InChIInChI=1S/C19H17FN4O3S2/c1-2-29(26,27)23-11-13-6-3-7-14(17(13)20)22-8-4-5-12-9-15(25)18-16(10-12)28-19(21)24-18/h2-3,6-7,9-10,22-23,25H,1,8,11H2,(H2,21,24)
InChIKeyICRBDDVFWGDEJH-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.75
Rot. Bonds6

About N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide

N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide (PubChem CID 138713868) has the molecular formula C19H17FN4O3S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide
PubChem CID138713868
Molecular FormulaC19H17FN4O3S2
Molecular Weight432.50 g/mol
Exact Mass432.07
IUPAC NameN-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1cccc(NCC#Cc2cc(O)c3nc(N)sc3c2)c1F
InChIInChI=1S/C19H17FN4O3S2/c1-2-29(26,27)23-11-13-6-3-7-14(17(13)20)22-8-4-5-12-9-15(25)18-16(10-12)28-19(21)24-18/h2-3,6-7,9-10,22-23,25H,1,8,11H2,(H2,21,24)
InChIKeyICRBDDVFWGDEJH-UHFFFAOYSA-N
XLogP2.75
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide?
The IUPAC name of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide (CID 138713868) is N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCc1cccc(NCC#Cc2cc(O)c3nc(N)sc3c2)c1F.
What is the InChIKey of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide?
The InChIKey is ICRBDDVFWGDEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S2/c1-2-29(26,27)23-11-13-6-3-7-14(17(13)20)22-8-4-5-12-9-15(25)18-16(10-12)28-19(21)24-18/h2-3,6-7,9-10,22-23,25H,1,8,11H2,(H2,21,24).
What are the key properties of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide?
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-fluorophenyl]methyl]ethenesulfonamide is sourced from PubChem (CID 138713868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).