4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C20H23N9O4S3 — CID 135311988

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
InChIInChI=1S/C20H23N9O4S3/c1-29-8-7-11(10-29)9-23-36(32,33)15-6-5-12(13-3-2-4-14-17(13)24-20(21)34-14)16(18(15)35(22,30)31)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H2,21,24)(H2,22,30,31)(H,25,26,27,28)
InChIKeyFCAMBFBBLOARFF-UHFFFAOYSA-N
MW549.66 g/mol
LogP0.60
Rot. Bonds7

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311988) has the molecular formula C20H23N9O4S3 and a molecular weight of 549.66 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311988
Molecular FormulaC20H23N9O4S3
Molecular Weight549.66 g/mol
Exact Mass549.10
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
InChIInChI=1S/C20H23N9O4S3/c1-29-8-7-11(10-29)9-23-36(32,33)15-6-5-12(13-3-2-4-14-17(13)24-20(21)34-14)16(18(15)35(22,30)31)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H2,21,24)(H2,22,30,31)(H,25,26,27,28)
InChIKeyFCAMBFBBLOARFF-UHFFFAOYSA-N
XLogP0.60
TPSA202.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311988) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CN1CCC(CNS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is FCAMBFBBLOARFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O4S3/c1-29-8-7-11(10-29)9-23-36(32,33)15-6-5-12(13-3-2-4-14-17(13)24-20(21)34-14)16(18(15)35(22,30)31)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H2,21,24)(H2,22,30,31)(H,25,26,27,28).
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 549.66 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).