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

C17H17N7O2S2 — CID 122694487

IUPACN'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine
SMILESCS(=O)(=O)c1cccc(-c2cccc3sc(NCCN)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C17H17N7O2S2/c1-28(25,26)13-7-3-4-10(14(13)16-21-23-24-22-16)11-5-2-6-12-15(11)20-17(27-12)19-9-8-18/h2-7H,8-9,18H2,1H3,(H,19,20)(H,21,22,23,24)
InChIKeyBGCCIFTVPMDDIX-UHFFFAOYSA-N
MW415.50 g/mol
LogP1.92
Rot. Bonds6

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

N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine (PubChem CID 122694487) has the molecular formula C17H17N7O2S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine
PubChem CID122694487
Molecular FormulaC17H17N7O2S2
Molecular Weight415.50 g/mol
Exact Mass415.09
IUPAC NameN'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine
SMILESCS(=O)(=O)c1cccc(-c2cccc3sc(NCCN)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C17H17N7O2S2/c1-28(25,26)13-7-3-4-10(14(13)16-21-23-24-22-16)11-5-2-6-12-15(11)20-17(27-12)19-9-8-18/h2-7H,8-9,18H2,1H3,(H,19,20)(H,21,22,23,24)
InChIKeyBGCCIFTVPMDDIX-UHFFFAOYSA-N
XLogP1.92
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine (CID 122694487) is 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'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine is CS(=O)(=O)c1cccc(-c2cccc3sc(NCCN)nc23)c1-c1nn[nH]n1.
What is the InChIKey of N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The InChIKey is BGCCIFTVPMDDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S2/c1-28(25,26)13-7-3-4-10(14(13)16-21-23-24-22-16)11-5-2-6-12-15(11)20-17(27-12)19-9-8-18/h2-7H,8-9,18H2,1H3,(H,19,20)(H,21,22,23,24).
What are the key properties of N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine has a molecular weight of 415.50 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 122694487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).