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

C19H21N9O4S3 — CID 135310925

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(1-methylpyrrolidin-3-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
InChIInChI=1S/C19H21N9O4S3/c1-28-8-7-10(9-28)25-35(31,32)14-6-5-11(12-3-2-4-13-16(12)22-19(20)33-13)15(17(14)34(21,29)30)18-23-26-27-24-18/h2-6,10,25H,7-9H2,1H3,(H2,20,22)(H2,21,29,30)(H,23,24,26,27)
InChIKeyXOVUDJNFCBEMLY-UHFFFAOYSA-N
MW535.64 g/mol
LogP0.36
Rot. Bonds6

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(1-methylpyrrolidin-3-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310925) has the molecular formula C19H21N9O4S3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(1-methylpyrrolidin-3-yl)-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)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135310925
Molecular FormulaC19H21N9O4S3
Molecular Weight535.64 g/mol
Exact Mass535.09
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(1-methylpyrrolidin-3-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
InChIInChI=1S/C19H21N9O4S3/c1-28-8-7-10(9-28)25-35(31,32)14-6-5-11(12-3-2-4-13-16(12)22-19(20)33-13)15(17(14)34(21,29)30)18-23-26-27-24-18/h2-6,10,25H,7-9H2,1H3,(H2,20,22)(H2,21,29,30)(H,23,24,26,27)
InChIKeyXOVUDJNFCBEMLY-UHFFFAOYSA-N
XLogP0.36
TPSA202.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(1-methylpyrrolidin-3-yl)-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)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310925) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(1-methylpyrrolidin-3-yl)-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)-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)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CN1CCC(NS(=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)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is XOVUDJNFCBEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O4S3/c1-28-8-7-10(9-28)25-35(31,32)14-6-5-11(12-3-2-4-13-16(12)22-19(20)33-13)15(17(14)34(21,29)30)18-23-26-27-24-18/h2-6,10,25H,7-9H2,1H3,(H2,20,22)(H2,21,29,30)(H,23,24,26,27).
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(1-methylpyrrolidin-3-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(1-methylpyrrolidin-3-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 535.64 g/mol, XLogP of 0.36, 6 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)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).