N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride

C18H18ClN3O3S2 — CID 87943654

IUPACN-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride
SMILESCOc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2ccn3C)s1.Cl
InChIInChI=1S/C18H17N3O3S2.ClH/c1-21-9-8-12-14(21)5-7-16-17(12)20-18(25-16)19-13-10-11(26(3,22)23)4-6-15(13)24-2;/h4-10H,1-3H3,(H,19,20);1H
InChIKeyQJAKXDQUSUVROC-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.37
Rot. Bonds4

About N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride

N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride (PubChem CID 87943654) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride
PubChem CID87943654
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC NameN-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride
SMILESCOc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2ccn3C)s1.Cl
InChIInChI=1S/C18H17N3O3S2.ClH/c1-21-9-8-12-14(21)5-7-16-17(12)20-18(25-16)19-13-10-11(26(3,22)23)4-6-15(13)24-2;/h4-10H,1-3H3,(H,19,20);1H
InChIKeyQJAKXDQUSUVROC-UHFFFAOYSA-N
XLogP4.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride 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 N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride?
The IUPAC name of N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride (CID 87943654) is N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride?
The canonical SMILES for N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride is COc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2ccn3C)s1.Cl.
What is the InChIKey of N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride?
The InChIKey is QJAKXDQUSUVROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2.ClH/c1-21-9-8-12-14(21)5-7-16-17(12)20-18(25-16)19-13-10-11(26(3,22)23)4-6-15(13)24-2;/h4-10H,1-3H3,(H,19,20);1H.
What are the key properties of N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride?
N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride has a molecular weight of 423.95 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylsulfonylphenyl)-6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 87943654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).