6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one

C17H9Cl2N3O2S — CID 6257064

IUPAC6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one
SMILESO=c1c(/C=N\Nc2nc3c(Cl)cccc3s2)coc2ccc(Cl)cc12
InChIInChI=1S/C17H9Cl2N3O2S/c18-10-4-5-13-11(6-10)16(23)9(8-24-13)7-20-22-17-21-15-12(19)2-1-3-14(15)25-17/h1-8H,(H,21,22)/b20-7-
InChIKeyVPDLWYYEXRVSNG-SCDVKCJHSA-N
MW390.25 g/mol
LogP5.16
Rot. Bonds3

About 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one

6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one (PubChem CID 6257064) has the molecular formula C17H9Cl2N3O2S and a molecular weight of 390.25 g/mol. Its IUPAC name is 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one
PubChem CID6257064
Molecular FormulaC17H9Cl2N3O2S
Molecular Weight390.25 g/mol
Exact Mass388.98
IUPAC Name6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one
SMILESO=c1c(/C=N\Nc2nc3c(Cl)cccc3s2)coc2ccc(Cl)cc12
InChIInChI=1S/C17H9Cl2N3O2S/c18-10-4-5-13-11(6-10)16(23)9(8-24-13)7-20-22-17-21-15-12(19)2-1-3-14(15)25-17/h1-8H,(H,21,22)/b20-7-
InChIKeyVPDLWYYEXRVSNG-SCDVKCJHSA-N
XLogP5.16
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.25
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one?
The IUPAC name of 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one (CID 6257064) is 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one.
What is the SMILES notation for 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one?
The canonical SMILES for 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one is O=c1c(/C=N\Nc2nc3c(Cl)cccc3s2)coc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one?
The InChIKey is VPDLWYYEXRVSNG-SCDVKCJHSA-N. The full InChI is InChI=1S/C17H9Cl2N3O2S/c18-10-4-5-13-11(6-10)16(23)9(8-24-13)7-20-22-17-21-15-12(19)2-1-3-14(15)25-17/h1-8H,(H,21,22)/b20-7-.
What are the key properties of 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one?
6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one has a molecular weight of 390.25 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(Z)-[(4-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]chromen-4-one is sourced from PubChem (CID 6257064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).