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

C17H17N7O3S2 — CID 118266659

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(CCCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C17H17N7O3S2/c18-17-20-14-11(4-1-5-12(14)28-17)10-7-6-9(3-2-8-25)15(29(19,26)27)13(10)16-21-23-24-22-16/h1,4-7,25H,2-3,8H2,(H2,18,20)(H2,19,26,27)(H,21,22,23,24)
InChIKeyZWUKVTYKBROXKP-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.30
Rot. Bonds6

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

3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266659) has the molecular formula C17H17N7O3S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266659
Molecular FormulaC17H17N7O3S2
Molecular Weight431.50 g/mol
Exact Mass431.08
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(CCCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C17H17N7O3S2/c18-17-20-14-11(4-1-5-12(14)28-17)10-7-6-9(3-2-8-25)15(29(19,26)27)13(10)16-21-23-24-22-16/h1,4-7,25H,2-3,8H2,(H2,18,20)(H2,19,26,27)(H,21,22,23,24)
InChIKeyZWUKVTYKBROXKP-UHFFFAOYSA-N
XLogP1.30
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266659) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(CCCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is ZWUKVTYKBROXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3S2/c18-17-20-14-11(4-1-5-12(14)28-17)10-7-6-9(3-2-8-25)15(29(19,26)27)13(10)16-21-23-24-22-16/h1,4-7,25H,2-3,8H2,(H2,18,20)(H2,19,26,27)(H,21,22,23,24).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 431.50 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3-hydroxypropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).