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

C20H18FN3O3S2 — CID 165054485

IUPACN-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1ccc(NCC#Cc2cc(O)c3nc(C)sc3c2)c(F)c1
InChIInChI=1S/C20H18FN3O3S2/c1-3-29(26,27)23-12-15-6-7-17(16(21)9-15)22-8-4-5-14-10-18(25)20-19(11-14)28-13(2)24-20/h3,6-7,9-11,22-23,25H,1,8,12H2,2H3
InChIKeyCHOOTUJRCFPRCG-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.48
Rot. Bonds6

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

N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide (PubChem CID 165054485) has the molecular formula C20H18FN3O3S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
PubChem CID165054485
Molecular FormulaC20H18FN3O3S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC NameN-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1ccc(NCC#Cc2cc(O)c3nc(C)sc3c2)c(F)c1
InChIInChI=1S/C20H18FN3O3S2/c1-3-29(26,27)23-12-15-6-7-17(16(21)9-15)22-8-4-5-14-10-18(25)20-19(11-14)28-13(2)24-20/h3,6-7,9-11,22-23,25H,1,8,12H2,2H3
InChIKeyCHOOTUJRCFPRCG-UHFFFAOYSA-N
XLogP3.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
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-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide?
The IUPAC name of N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide (CID 165054485) is N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCc1ccc(NCC#Cc2cc(O)c3nc(C)sc3c2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide?
The InChIKey is CHOOTUJRCFPRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S2/c1-3-29(26,27)23-12-15-6-7-17(16(21)9-15)22-8-4-5-14-10-18(25)20-19(11-14)28-13(2)24-20/h3,6-7,9-11,22-23,25H,1,8,12H2,2H3.
What are the key properties of N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide?
N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide is sourced from PubChem (CID 165054485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).