N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide

C25H22N4OS — CID 6849397

IUPACN-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCOc1ccc(/N=C(\NN=CC=Cc2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H22N4OS/c1-2-30-21-16-14-20(15-17-21)27-24(25-28-22-12-6-7-13-23(22)31-25)29-26-18-8-11-19-9-4-3-5-10-19/h3-18H,2H2,1H3,(H,27,29)
InChIKeyNEKXCGRWZWIHBC-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.06
Rot. Bonds7

About N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide

N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide (PubChem CID 6849397) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
PubChem CID6849397
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC NameN-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCOc1ccc(/N=C(\NN=CC=Cc2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H22N4OS/c1-2-30-21-16-14-20(15-17-21)27-24(25-28-22-12-6-7-13-23(22)31-25)29-26-18-8-11-19-9-4-3-5-10-19/h3-18H,2H2,1H3,(H,27,29)
InChIKeyNEKXCGRWZWIHBC-UHFFFAOYSA-N
XLogP6.06
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229978
N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 9179444
N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229787
N'-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 3902926
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 886259
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276623
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602490
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625

Frequently Asked Questions

What is the IUPAC name of N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide (CID 6849397) is N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide is CCOc1ccc(/N=C(\NN=CC=Cc2ccccc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The InChIKey is NEKXCGRWZWIHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-2-30-21-16-14-20(15-17-21)27-24(25-28-22-12-6-7-13-23(22)31-25)29-26-18-8-11-19-9-4-3-5-10-19/h3-18H,2H2,1H3,(H,27,29).
What are the key properties of N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide has a molecular weight of 426.55 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 6849397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).