3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H18N8O5S3 — CID 135149650

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC[C@@H](O)CS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H18N8O5S3/c18-6-8(26)7-32(27,28)12-5-4-9(10-2-1-3-11-14(10)21-17(19)31-11)13(15(12)33(20,29)30)16-22-24-25-23-16/h1-5,8,26H,6-7,18H2,(H2,19,21)(H2,20,29,30)(H,22,23,24,25)/t8-/m1/s1
InChIKeyBLYZHDPTEKLVPJ-MRVPVSSYSA-N
MW510.58 g/mol
LogP-0.53
Rot. Bonds7

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149650) has the molecular formula C17H18N8O5S3 and a molecular weight of 510.58 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149650
Molecular FormulaC17H18N8O5S3
Molecular Weight510.58 g/mol
Exact Mass510.06
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC[C@@H](O)CS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H18N8O5S3/c18-6-8(26)7-32(27,28)12-5-4-9(10-2-1-3-11-14(10)21-17(19)31-11)13(15(12)33(20,29)30)16-22-24-25-23-16/h1-5,8,26H,6-7,18H2,(H2,19,21)(H2,20,29,30)(H,22,23,24,25)/t8-/m1/s1
InChIKeyBLYZHDPTEKLVPJ-MRVPVSSYSA-N
XLogP-0.53
TPSA233.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 159232624
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
CID 171930636
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azoniabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 148744568
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135311128
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-(2-pyridin-4-ylethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311666
6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150135
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311956
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
CID 135311036
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311373
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(6-amino-8-oxabicyclo[3.2.1]octan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310742
[amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate
CID 138610739
1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate
CID 157121108

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149650) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is NC[C@@H](O)CS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is BLYZHDPTEKLVPJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H18N8O5S3/c18-6-8(26)7-32(27,28)12-5-4-9(10-2-1-3-11-14(10)21-17(19)31-11)13(15(12)33(20,29)30)16-22-24-25-23-16/h1-5,8,26H,6-7,18H2,(H2,19,21)(H2,20,29,30)(H,22,23,24,25)/t8-/m1/s1.
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 510.58 g/mol, XLogP of -0.53, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).