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

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Related Compounds

3-[(6-Methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 87944070
3-[(6-Methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide
CID 87944071
N-(5-fluoro-2-methoxyphenyl)-6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 87944329
3-([1,3]Thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
CID 87944665
N-[5-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[1,3]thiazolo[4,5-f]isoquinolin-2-amine
CID 88273510
4-(1,1-Difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzenesulfonamide
CID 88273513
3-[(6-Methylpyrazolo[4,3-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide
CID 88273662
Ethane;3-[[4-methyl-5-(propan-2-ylideneamino)-1,3-benzothiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide
CID 144384258
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156195182
2-[5-[(2-Methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 167291667
3-[[4-Methyl-5-(propan-2-ylideneamino)-1,3-benzothiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide
CID 144384259
6-(5-methoxy-3-pyridinyl)-N-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-amine
CID 49805887

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).