N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide

C21H19N5O3S2 — CID 138714062

IUPACN-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1cc(NCC#Cc2cc(O)c3nc(N)sc3c2)c2[nH]ccc2c1
InChIInChI=1S/C21H19N5O3S2/c1-2-31(28,29)25-12-14-8-15-5-7-24-19(15)16(9-14)23-6-3-4-13-10-17(27)20-18(11-13)30-21(22)26-20/h2,5,7-11,23-25,27H,1,6,12H2,(H2,22,26)
InChIKeyJPLZYPOHNNWCGS-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.09
Rot. Bonds6

About N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide

N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide (PubChem CID 138714062) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide
PubChem CID138714062
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC NameN-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1cc(NCC#Cc2cc(O)c3nc(N)sc3c2)c2[nH]ccc2c1
InChIInChI=1S/C21H19N5O3S2/c1-2-31(28,29)25-12-14-8-15-5-7-24-19(15)16(9-14)23-6-3-4-13-10-17(27)20-18(11-13)30-21(22)26-20/h2,5,7-11,23-25,27H,1,6,12H2,(H2,22,26)
InChIKeyJPLZYPOHNNWCGS-UHFFFAOYSA-N
XLogP3.09
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide
CID 138713874
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
6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol
CID 165011669
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
2-amino-6-tert-butylsulfanyl-1,3-benzothiazol-4-ol
CID 138714038

Frequently Asked Questions

What is the IUPAC name of N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide (CID 138714062) is N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCc1cc(NCC#Cc2cc(O)c3nc(N)sc3c2)c2[nH]ccc2c1.
What is the InChIKey of N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide?
The InChIKey is JPLZYPOHNNWCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-2-31(28,29)25-12-14-8-15-5-7-24-19(15)16(9-14)23-6-3-4-13-10-17(27)20-18(11-13)30-21(22)26-20/h2,5,7-11,23-25,27H,1,6,12H2,(H2,22,26).
What are the key properties of N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide?
N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide has a molecular weight of 453.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 138714062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).