N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline

C19H21ClN4S — CID 71439054

IUPACN-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
SMILESCCN(CCCl)c1ccc(/N=N/c2nc3ccc(C)cc3s2)c(C)c1
InChIInChI=1S/C19H21ClN4S/c1-4-24(10-9-20)15-6-8-16(14(3)12-15)22-23-19-21-17-7-5-13(2)11-18(17)25-19/h5-8,11-12H,4,9-10H2,1-3H3/b23-22+
InChIKeyYXMGXLXHRJRABU-GHVJWSGMSA-N
MW372.93 g/mol
LogP6.39
Rot. Bonds6

About N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline

N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline (PubChem CID 71439054) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
PubChem CID71439054
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC NameN-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
SMILESCCN(CCCl)c1ccc(/N=N/c2nc3ccc(C)cc3s2)c(C)c1
InChIInChI=1S/C19H21ClN4S/c1-4-24(10-9-20)15-6-8-16(14(3)12-15)22-23-19-21-17-7-5-13(2)11-18(17)25-19/h5-8,11-12H,4,9-10H2,1-3H3/b23-22+
InChIKeyYXMGXLXHRJRABU-GHVJWSGMSA-N
XLogP6.39
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.93
LogP ≤ 56.39
H-Bond Donors ≤ 50
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline (CID 71439054) is N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline is CCN(CCCl)c1ccc(/N=N/c2nc3ccc(C)cc3s2)c(C)c1.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline?
The InChIKey is YXMGXLXHRJRABU-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H21ClN4S/c1-4-24(10-9-20)15-6-8-16(14(3)12-15)22-23-19-21-17-7-5-13(2)11-18(17)25-19/h5-8,11-12H,4,9-10H2,1-3H3/b23-22+.
What are the key properties of N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline?
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline has a molecular weight of 372.93 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline is sourced from PubChem (CID 71439054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).