[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate

C11H7ClN4O4S — CID 6375789

IUPAC[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate
SMILESN/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H7ClN4O4S/c12-7-3-1-6(2-4-7)11(17)20-15-9(13)10-14-5-8(21-10)16(18)19/h1-5H,(H2,13,15)
InChIKeyDWTASHGCZIDBGZ-UHFFFAOYSA-N
MW326.72 g/mol
LogP2.18
Rot. Bonds4

About [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate

[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate (PubChem CID 6375789) has the molecular formula C11H7ClN4O4S and a molecular weight of 326.72 g/mol. Its IUPAC name is [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate
PubChem CID6375789
Molecular FormulaC11H7ClN4O4S
Molecular Weight326.72 g/mol
Exact Mass325.99
IUPAC Name[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate
SMILESN/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H7ClN4O4S/c12-7-3-1-6(2-4-7)11(17)20-15-9(13)10-14-5-8(21-10)16(18)19/h1-5H,(H2,13,15)
InChIKeyDWTASHGCZIDBGZ-UHFFFAOYSA-N
XLogP2.18
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate
CID 5343195
[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
[[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate
CID 2821466
[(Z)-[amino(1,2-oxazol-5-yl)methylidene]amino] 4-chlorobenzoate
CID 6183643
[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate
CID 2744386
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
CID 154117744
[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate
CID 2746727

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate?
The IUPAC name of [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate (CID 6375789) is [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate is N/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc([N+](=O)[O-])s1.
What is the InChIKey of [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate?
The InChIKey is DWTASHGCZIDBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O4S/c12-7-3-1-6(2-4-7)11(17)20-15-9(13)10-14-5-8(21-10)16(18)19/h1-5H,(H2,13,15).
What are the key properties of [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate?
[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate has a molecular weight of 326.72 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 6375789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).