4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C20H21N9O4S3 — CID 139269201

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCc4ccccn4)c(S(N)(=O)=O)c3C3NNNN3)cccc2s1
InChIInChI=1S/C20H21N9O4S3/c21-20-25-17-13(5-3-6-14(17)34-20)12-7-8-15(36(32,33)24-10-11-4-1-2-9-23-11)18(35(22,30)31)16(12)19-26-28-29-27-19/h1-9,19,24,26-29H,10H2,(H2,21,25)(H2,22,30,31)
InChIKeyXHRSAHVHANHJHU-UHFFFAOYSA-N
MW547.65 g/mol
LogP0.18
Rot. Bonds7

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269201) has the molecular formula C20H21N9O4S3 and a molecular weight of 547.65 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269201
Molecular FormulaC20H21N9O4S3
Molecular Weight547.65 g/mol
Exact Mass547.09
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCc4ccccn4)c(S(N)(=O)=O)c3C3NNNN3)cccc2s1
InChIInChI=1S/C20H21N9O4S3/c21-20-25-17-13(5-3-6-14(17)34-20)12-7-8-15(36(32,33)24-10-11-4-1-2-9-23-11)18(35(22,30)31)16(12)19-26-28-29-27-19/h1-9,19,24,26-29H,10H2,(H2,21,25)(H2,22,30,31)
InChIKeyXHRSAHVHANHJHU-UHFFFAOYSA-N
XLogP0.18
TPSA206.25 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 50.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269201) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NCc4ccccn4)c(S(N)(=O)=O)c3C3NNNN3)cccc2s1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is XHRSAHVHANHJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O4S3/c21-20-25-17-13(5-3-6-14(17)34-20)12-7-8-15(36(32,33)24-10-11-4-1-2-9-23-11)18(35(22,30)31)16(12)19-26-28-29-27-19/h1-9,19,24,26-29H,10H2,(H2,21,25)(H2,22,30,31).
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 547.65 g/mol, XLogP of 0.18, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(pyridin-2-ylmethyl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).