[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate

C16H14NO5PS — CID 165416600

IUPAC[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C\c2nc3ccccc3s2)cc1OP(=O)(O)O
InChIInChI=1S/C16H14NO5PS/c1-21-13-8-6-11(10-14(13)22-23(18,19)20)7-9-16-17-12-4-2-3-5-15(12)24-16/h2-10H,1H3,(H2,18,19,20)/b9-7-
InChIKeyVCQRTTZQNNBCSD-CLFYSBASSA-N
MW363.33 g/mol
LogP3.95
Rot. Bonds5

About [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate

[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate (PubChem CID 165416600) has the molecular formula C16H14NO5PS and a molecular weight of 363.33 g/mol. Its IUPAC name is [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
PubChem CID165416600
Molecular FormulaC16H14NO5PS
Molecular Weight363.33 g/mol
Exact Mass363.03
IUPAC Name[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C\c2nc3ccccc3s2)cc1OP(=O)(O)O
InChIInChI=1S/C16H14NO5PS/c1-21-13-8-6-11(10-14(13)22-23(18,19)20)7-9-16-17-12-4-2-3-5-15(12)24-16/h2-10H,1H3,(H2,18,19,20)/b9-7-
InChIKeyVCQRTTZQNNBCSD-CLFYSBASSA-N
XLogP3.95
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
CID 60603984
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6183540
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
4-[5-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl]sulfonylmorpholine
CID 2988638
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
(2E,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135700552
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate?
The IUPAC name of [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate (CID 165416600) is [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate?
The canonical SMILES for [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate is COc1ccc(/C=C\c2nc3ccccc3s2)cc1OP(=O)(O)O.
What is the InChIKey of [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate?
The InChIKey is VCQRTTZQNNBCSD-CLFYSBASSA-N. The full InChI is InChI=1S/C16H14NO5PS/c1-21-13-8-6-11(10-14(13)22-23(18,19)20)7-9-16-17-12-4-2-3-5-15(12)24-16/h2-10H,1H3,(H2,18,19,20)/b9-7-.
What are the key properties of [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate?
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate has a molecular weight of 363.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 165416600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).