N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

C22H19N3OS — CID 3136850

IUPACN-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1ccc(COc2ccc(C=NNc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H19N3OS/c1-16-6-8-18(9-7-16)15-26-19-12-10-17(11-13-19)14-23-25-22-24-20-4-2-3-5-21(20)27-22/h2-14H,15H2,1H3,(H,24,25)
InChIKeyGVJNCEPBVRHBCM-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.63
Rot. Bonds6

About N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 3136850) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID3136850
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC NameN-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1ccc(COc2ccc(C=NNc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H19N3OS/c1-16-6-8-18(9-7-16)15-26-19-12-10-17(11-13-19)14-23-25-22-24-20-4-2-3-5-21(20)27-22/h2-14H,15H2,1H3,(H,24,25)
InChIKeyGVJNCEPBVRHBCM-UHFFFAOYSA-N
XLogP5.63
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[(E)-[3,5-dimethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868180
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
6-methyl-N-[(Z)-(4-phenoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 57395157
N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 2851090
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 7228787
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline
CID 139801856
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6054128

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 3136850) is N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is Cc1ccc(COc2ccc(C=NNc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is GVJNCEPBVRHBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-16-6-8-18(9-7-16)15-26-19-12-10-17(11-13-19)14-23-25-22-24-20-4-2-3-5-21(20)27-22/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 373.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 3136850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).