N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline

C17H16N6O2S3 — CID 67671568

IUPACN,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline
SMILESCN(C)c1ccc(-c2nn[nH]n2)cc1Sc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C17H16N6O2S3/c1-23(2)13-7-4-10(16-19-21-22-20-16)8-15(13)27-17-18-12-6-5-11(28(3,24)25)9-14(12)26-17/h4-9H,1-3H3,(H,19,20,21,22)
InChIKeyIVJWMUCPCNFPAS-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.10
Rot. Bonds5

About N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline

N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline (PubChem CID 67671568) has the molecular formula C17H16N6O2S3 and a molecular weight of 432.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline
PubChem CID67671568
Molecular FormulaC17H16N6O2S3
Molecular Weight432.56 g/mol
Exact Mass432.05
IUPAC NameN,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline
SMILESCN(C)c1ccc(-c2nn[nH]n2)cc1Sc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C17H16N6O2S3/c1-23(2)13-7-4-10(16-19-21-22-20-16)8-15(13)27-17-18-12-6-5-11(28(3,24)25)9-14(12)26-17/h4-9H,1-3H3,(H,19,20,21,22)
InChIKeyIVJWMUCPCNFPAS-UHFFFAOYSA-N
XLogP3.10
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline?
The IUPAC name of N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline (CID 67671568) is N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline is CN(C)c1ccc(-c2nn[nH]n2)cc1Sc1nc2ccc(S(C)(=O)=O)cc2s1.
What is the InChIKey of N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline?
The InChIKey is IVJWMUCPCNFPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S3/c1-23(2)13-7-4-10(16-19-21-22-20-16)8-15(13)27-17-18-12-6-5-11(28(3,24)25)9-14(12)26-17/h4-9H,1-3H3,(H,19,20,21,22).
What are the key properties of N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline?
N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline has a molecular weight of 432.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-4-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 67671568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).