N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C18H16N4O4S — CID 168577859

IUPACN-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc(OC)c([N+](=O)[O-])c1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H16N4O4S/c1-25-15-8-9-16(26-2)17(22(23)24)13(15)10-19-21-18-20-14(11-27-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,21)
InChIKeyXZOZQRAYHDGAPC-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.18
Rot. Bonds7

About N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168577859) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168577859
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC NameN-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc(OC)c([N+](=O)[O-])c1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H16N4O4S/c1-25-15-8-9-16(26-2)17(22(23)24)13(15)10-19-21-18-20-14(11-27-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,21)
InChIKeyXZOZQRAYHDGAPC-UHFFFAOYSA-N
XLogP4.18
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.18
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-[(6-bromo-2,3-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576749
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340860
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532539
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578410
N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577401
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579502
2-iodo-6-methoxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168578076
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
2-methoxy-5-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110339446
N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577930
N-[[2-(3,4-dimethoxyphenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576815

Frequently Asked Questions

What is the IUPAC name of N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168577859) is N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1ccc(OC)c([N+](=O)[O-])c1C=NNc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is XZOZQRAYHDGAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-25-15-8-9-16(26-2)17(22(23)24)13(15)10-19-21-18-20-14(11-27-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,21).
What are the key properties of N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 384.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168577859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).