N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine

C21H21N3S — CID 166127061

IUPACN,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine
SMILESC=N/C=C(\C=C/C)c1ccc(-c2nc3ccc(N(C)C)cc3s2)cc1
InChIInChI=1S/C21H21N3S/c1-5-6-17(14-22-2)15-7-9-16(10-8-15)21-23-19-12-11-18(24(3)4)13-20(19)25-21/h5-14H,2H2,1,3-4H3/b6-5-,17-14+
InChIKeyRYANCXFFVCUMRZ-QEVQMFJRSA-N
MW347.49 g/mol
LogP5.65
Rot. Bonds5

About N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine

N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine (PubChem CID 166127061) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine
PubChem CID166127061
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC NameN,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine
SMILESC=N/C=C(\C=C/C)c1ccc(-c2nc3ccc(N(C)C)cc3s2)cc1
InChIInChI=1S/C21H21N3S/c1-5-6-17(14-22-2)15-7-9-16(10-8-15)21-23-19-12-11-18(24(3)4)13-20(19)25-21/h5-14H,2H2,1,3-4H3/b6-5-,17-14+
InChIKeyRYANCXFFVCUMRZ-QEVQMFJRSA-N
XLogP5.65
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine (CID 166127061) is N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine is C=N/C=C(\C=C/C)c1ccc(-c2nc3ccc(N(C)C)cc3s2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine?
The InChIKey is RYANCXFFVCUMRZ-QEVQMFJRSA-N. The full InChI is InChI=1S/C21H21N3S/c1-5-6-17(14-22-2)15-7-9-16(10-8-15)21-23-19-12-11-18(24(3)4)13-20(19)25-21/h5-14H,2H2,1,3-4H3/b6-5-,17-14+.
What are the key properties of N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine?
N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine has a molecular weight of 347.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 166127061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).