N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine

C19H21N7O2S2 — CID 122694465

IUPACN',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc2c(-c3cccc(S(C)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H21N7O2S2/c1-26(2)11-10-20-19-21-17-13(7-4-8-14(17)29-19)12-6-5-9-15(30(3,27)28)16(12)18-22-24-25-23-18/h4-9H,10-11H2,1-3H3,(H,20,21)(H,22,23,24,25)
InChIKeyYWXIXSDCDZZKLB-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.52
Rot. Bonds7

About N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine (PubChem CID 122694465) has the molecular formula C19H21N7O2S2 and a molecular weight of 443.56 g/mol. Its IUPAC name is N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine
PubChem CID122694465
Molecular FormulaC19H21N7O2S2
Molecular Weight443.56 g/mol
Exact Mass443.12
IUPAC NameN',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc2c(-c3cccc(S(C)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H21N7O2S2/c1-26(2)11-10-20-19-21-17-13(7-4-8-14(17)29-19)12-6-5-9-15(30(3,27)28)16(12)18-22-24-25-23-18/h4-9H,10-11H2,1-3H3,(H,20,21)(H,22,23,24,25)
InChIKeyYWXIXSDCDZZKLB-UHFFFAOYSA-N
XLogP2.52
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine (CID 122694465) is N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine is CN(C)CCNc1nc2c(-c3cccc(S(C)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The InChIKey is YWXIXSDCDZZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S2/c1-26(2)11-10-20-19-21-17-13(7-4-8-14(17)29-19)12-6-5-9-15(30(3,27)28)16(12)18-22-24-25-23-18/h4-9H,10-11H2,1-3H3,(H,20,21)(H,22,23,24,25).
What are the key properties of N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine has a molecular weight of 443.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 122694465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).