N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide

C20H23N5O3S2 — CID 3019660

IUPACN-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2nc3ccc(S(C)(=O)=O)cc3s2)c(NC(C)=O)c1
InChIInChI=1S/C20H23N5O3S2/c1-5-25(6-2)14-7-9-16(18(11-14)21-13(3)26)23-24-20-22-17-10-8-15(30(4,27)28)12-19(17)29-20/h7-12H,5-6H2,1-4H3,(H,21,26)/b24-23+
InChIKeyWQMTZBFEBBDAAD-WCWDXBQESA-N
MW445.57 g/mol
LogP4.92
Rot. Bonds7

About N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide

N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide (PubChem CID 3019660) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
PubChem CID3019660
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2nc3ccc(S(C)(=O)=O)cc3s2)c(NC(C)=O)c1
InChIInChI=1S/C20H23N5O3S2/c1-5-25(6-2)14-7-9-16(18(11-14)21-13(3)26)23-24-20-22-17-10-8-15(30(4,27)28)12-19(17)29-20/h7-12H,5-6H2,1-4H3,(H,21,26)/b24-23+
InChIKeyWQMTZBFEBBDAAD-WCWDXBQESA-N
XLogP4.92
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 136797804
5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
CID 102122000
ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
CID 101136112
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514
N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide
CID 118218124
6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid
CID 118489921
N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
CID 177436735
N-[5-(diethylamino)-2-[(4,6-dimethyl-1,3,5-triazin-2-yl)diazenyl]phenyl]benzamide
CID 59943104
methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate
CID 90068672
2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid
CID 118489915
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
CID 71439054
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide (CID 3019660) is N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide is CCN(CC)c1ccc(/N=N/c2nc3ccc(S(C)(=O)=O)cc3s2)c(NC(C)=O)c1.
What is the InChIKey of N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide?
The InChIKey is WQMTZBFEBBDAAD-WCWDXBQESA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-5-25(6-2)14-7-9-16(18(11-14)21-13(3)26)23-24-20-22-17-10-8-15(30(4,27)28)12-19(17)29-20/h7-12H,5-6H2,1-4H3,(H,21,26)/b24-23+.
What are the key properties of N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide?
N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 3019660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).