2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

C16H11N4O4S2- — CID 6996693

IUPAC2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(CSc1nc2ccccc2s1)NN=Cc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H12N4O4S2/c21-13-6-5-11(20(23)24)7-10(13)8-17-19-15(22)9-25-16-18-12-3-1-2-4-14(12)26-16/h1-8,21H,9H2,(H,19,22)/p-1
InChIKeyYWIGBFIQRUMQMD-UHFFFAOYSA-M
MW387.42 g/mol
LogP2.52
Rot. Bonds6

About 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 6996693) has the molecular formula C16H11N4O4S2- and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID6996693
Molecular FormulaC16H11N4O4S2-
Molecular Weight387.42 g/mol
Exact Mass387.02
IUPAC Name2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(CSc1nc2ccccc2s1)NN=Cc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H12N4O4S2/c21-13-6-5-11(20(23)24)7-10(13)8-17-19-15(22)9-25-16-18-12-3-1-2-4-14(12)26-16/h1-8,21H,9H2,(H,19,22)/p-1
InChIKeyYWIGBFIQRUMQMD-UHFFFAOYSA-M
XLogP2.52
TPSA120.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.52
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'}

Analyze 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate 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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6196621
2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 6863562
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9358696
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136803625
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 136842706
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 6996693) is 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is O=C(CSc1nc2ccccc2s1)NN=Cc1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is YWIGBFIQRUMQMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4O4S2/c21-13-6-5-11(20(23)24)7-10(13)8-17-19-15(22)9-25-16-18-12-3-1-2-4-14(12)26-16/h1-8,21H,9H2,(H,19,22)/p-1.
What are the key properties of 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 387.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 6996693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).