4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C20H22N10O4S3 — CID 139269199

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N[C@@H](N)c4ccccn4)c(S(N)(=O)=O)c3C3NNNN3)cccc2s1
InChIInChI=1S/C20H22N10O4S3/c21-18(12-5-1-2-9-24-12)28-37(33,34)14-8-7-10(11-4-3-6-13-16(11)25-20(22)35-13)15(17(14)36(23,31)32)19-26-29-30-27-19/h1-9,18-19,26-30H,21H2,(H2,22,25)(H2,23,31,32)/t18-/m1/s1
InChIKeyNHGQYOUODNUCGR-GOSISDBHSA-N
MW562.66 g/mol
LogP-0.36
Rot. Bonds7

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269199) has the molecular formula C20H22N10O4S3 and a molecular weight of 562.66 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269199
Molecular FormulaC20H22N10O4S3
Molecular Weight562.66 g/mol
Exact Mass562.10
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N[C@@H](N)c4ccccn4)c(S(N)(=O)=O)c3C3NNNN3)cccc2s1
InChIInChI=1S/C20H22N10O4S3/c21-18(12-5-1-2-9-24-12)28-37(33,34)14-8-7-10(11-4-3-6-13-16(11)25-20(22)35-13)15(17(14)36(23,31)32)19-26-29-30-27-19/h1-9,18-19,26-30H,21H2,(H2,22,25)(H2,23,31,32)/t18-/m1/s1
InChIKeyNHGQYOUODNUCGR-GOSISDBHSA-N
XLogP-0.36
TPSA232.27 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 5-0.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269199) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)N[C@@H](N)c4ccccn4)c(S(N)(=O)=O)c3C3NNNN3)cccc2s1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is NHGQYOUODNUCGR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N10O4S3/c21-18(12-5-1-2-9-24-12)28-37(33,34)14-8-7-10(11-4-3-6-13-16(11)25-20(22)35-13)15(17(14)36(23,31)32)19-26-29-30-27-19/h1-9,18-19,26-30H,21H2,(H2,22,25)(H2,23,31,32)/t18-/m1/s1.
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 562.66 g/mol, XLogP of -0.36, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(R)-amino(pyridin-2-yl)methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).