3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide

C22H28N5OS+ — CID 102058070

IUPAC3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide
SMILESCCN(CC)c1ccc(/N=N/c2sc3cc(C)ccc3[n+]2CCC(N)=O)c(C)c1
InChIInChI=1S/C22H27N5OS/c1-5-26(6-2)17-8-9-18(16(4)14-17)24-25-22-27(12-11-21(23)28)19-10-7-15(3)13-20(19)29-22/h7-10,13-14H,5-6,11-12H2,1-4H3,(H-,23,28)/p+1
InChIKeyDBPFILPMUCNEPO-UHFFFAOYSA-O
MW410.57 g/mol
LogP4.94
Rot. Bonds8

About 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide

3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide (PubChem CID 102058070) has the molecular formula C22H28N5OS+ and a molecular weight of 410.57 g/mol. Its IUPAC name is 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide.

Molecular Properties

Compound Name3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide
PubChem CID102058070
Molecular FormulaC22H28N5OS+
Molecular Weight410.57 g/mol
Exact Mass410.20
IUPAC Name3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide
SMILESCCN(CC)c1ccc(/N=N/c2sc3cc(C)ccc3[n+]2CCC(N)=O)c(C)c1
InChIInChI=1S/C22H27N5OS/c1-5-26(6-2)17-8-9-18(16(4)14-17)24-25-22-27(12-11-21(23)28)19-10-7-15(3)13-20(19)29-22/h7-10,13-14H,5-6,11-12H2,1-4H3,(H-,23,28)/p+1
InChIKeyDBPFILPMUCNEPO-UHFFFAOYSA-O
XLogP4.94
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride
CID 170839565
4-[[4-[[bis(4-methylphenyl)hydrazinylidene]methyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 118655354
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
CID 71439054
3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide
CID 20721795
2-(4-amino-N-ethyl-3-methylanilino)acetamide
CID 54103671
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
CID 87609796
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610299
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 87731430
N'-(2-amino-5-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108532401
2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 140958351
5-(diethylamino)-2-[[4-[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]phenol
CID 137081566
5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
CID 102122000

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide?
The IUPAC name of 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide (CID 102058070) is 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide.
What is the SMILES notation for 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide?
The canonical SMILES for 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide is CCN(CC)c1ccc(/N=N/c2sc3cc(C)ccc3[n+]2CCC(N)=O)c(C)c1.
What is the InChIKey of 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide?
The InChIKey is DBPFILPMUCNEPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5OS/c1-5-26(6-2)17-8-9-18(16(4)14-17)24-25-22-27(12-11-21(23)28)19-10-7-15(3)13-20(19)29-22/h7-10,13-14H,5-6,11-12H2,1-4H3,(H-,23,28)/p+1.
What are the key properties of 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide?
3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide has a molecular weight of 410.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide is sourced from PubChem (CID 102058070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).