N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine

C18H18N4O4S — CID 110510799

IUPACN-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C18H18N4O4S/c1-3-25-15-10-12(9-14(22(23)24)17(15)26-4-2)11-19-21-18-20-13-7-5-6-8-16(13)27-18/h5-11H,3-4H2,1-2H3,(H,20,21)/b19-11-
InChIKeyCNQIFIFEAKCYAK-ODLFYWEKSA-N
MW386.43 g/mol
LogP4.45
Rot. Bonds8

About N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 110510799) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID110510799
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C18H18N4O4S/c1-3-25-15-10-12(9-14(22(23)24)17(15)26-4-2)11-19-21-18-20-13-7-5-6-8-16(13)27-18/h5-11H,3-4H2,1-2H3,(H,20,21)/b19-11-
InChIKeyCNQIFIFEAKCYAK-ODLFYWEKSA-N
XLogP4.45
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532539
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126083223
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 110529774
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110531355
5-[(2E)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514444
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 21370366
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787031

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 110510799) is N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine is CCOc1cc(/C=N\Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1OCC.
What is the InChIKey of N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is CNQIFIFEAKCYAK-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-25-15-10-12(9-14(22(23)24)17(15)26-4-2)11-19-21-18-20-13-7-5-6-8-16(13)27-18/h5-11H,3-4H2,1-2H3,(H,20,21)/b19-11-.
What are the key properties of N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 386.43 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 110510799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).