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

C19H17FN4O3S2 — CID 138713874

IUPACN-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1ccc(F)c(NCC#Cc2cc(O)c3nc(N)sc3c2)c1
InChIInChI=1S/C19H17FN4O3S2/c1-2-29(26,27)23-11-13-5-6-14(20)15(8-13)22-7-3-4-12-9-16(25)18-17(10-12)28-19(21)24-18/h2,5-6,8-10,22-23,25H,1,7,11H2,(H2,21,24)
InChIKeyROARDPBUTIMIAU-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]-4-fluorophenyl]methyl]ethenesulfonamide

N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide (PubChem CID 138713874) 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]-4-fluorophenyl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide
PubChem CID138713874
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]-4-fluorophenyl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1ccc(F)c(NCC#Cc2cc(O)c3nc(N)sc3c2)c1
InChIInChI=1S/C19H17FN4O3S2/c1-2-29(26,27)23-11-13-5-6-14(20)15(8-13)22-7-3-4-12-9-16(25)18-17(10-12)28-19(21)24-18/h2,5-6,8-10,22-23,25H,1,7,11H2,(H2,21,24)
InChIKeyROARDPBUTIMIAU-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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Related Compounds

N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide
CID 138714062
N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide
CID 165090846
N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
CID 165054486
2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714136
2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714057
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide
CID 138714075
N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide
CID 138714144
2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol
CID 138713798
N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
CID 138714031
methyl 2-amino-4-hydroxy-1,3-benzothiazole-6-carboxylate
CID 131616510
3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide
CID 165057903
2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid
CID 21424583

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide?
The IUPAC name of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide (CID 138713874) is N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCc1ccc(F)c(NCC#Cc2cc(O)c3nc(N)sc3c2)c1.
What is the InChIKey of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide?
The InChIKey is ROARDPBUTIMIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S2/c1-2-29(26,27)23-11-13-5-6-14(20)15(8-13)22-7-3-4-12-9-16(25)18-17(10-12)28-19(21)24-18/h2,5-6,8-10,22-23,25H,1,7,11H2,(H2,21,24).
What are the key properties of N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide?
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-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]-4-fluorophenyl]methyl]ethenesulfonamide is sourced from PubChem (CID 138713874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).