[(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid

C17H17NO6P2S — CID 44580922

IUPAC[(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid
SMILESCc1ccc(/C=C(\c2nc3ccccc3s2)C(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C17H17NO6P2S/c1-11-6-8-12(9-7-11)10-13(17(25(19,20)21)26(22,23)24)16-18-14-4-2-3-5-15(14)27-16/h2-10,17H,1H3,(H2,19,20,21)(H2,22,23,24)/b13-10+
InChIKeyPTLNOGYDCQLHTC-JLHYYAGUSA-N
MW425.34 g/mol
LogP3.83
Rot. Bonds5

About [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid

[(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid (PubChem CID 44580922) has the molecular formula C17H17NO6P2S and a molecular weight of 425.34 g/mol. Its IUPAC name is [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid
PubChem CID44580922
Molecular FormulaC17H17NO6P2S
Molecular Weight425.34 g/mol
Exact Mass425.03
IUPAC Name[(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid
SMILESCc1ccc(/C=C(\c2nc3ccccc3s2)C(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C17H17NO6P2S/c1-11-6-8-12(9-7-11)10-13(17(25(19,20)21)26(22,23)24)16-18-14-4-2-3-5-15(14)27-16/h2-10,17H,1H3,(H2,19,20,21)(H2,22,23,24)/b13-10+
InChIKeyPTLNOGYDCQLHTC-JLHYYAGUSA-N
XLogP3.83
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide
CID 165413100
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 75409599
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole
CID 6296621
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 3626172
2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2753743
2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
CID 177393571
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid?
The IUPAC name of [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid (CID 44580922) is [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid.
What is the SMILES notation for [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid?
The canonical SMILES for [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid is Cc1ccc(/C=C(\c2nc3ccccc3s2)C(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid?
The InChIKey is PTLNOGYDCQLHTC-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H17NO6P2S/c1-11-6-8-12(9-7-11)10-13(17(25(19,20)21)26(22,23)24)16-18-14-4-2-3-5-15(14)27-16/h2-10,17H,1H3,(H2,19,20,21)(H2,22,23,24)/b13-10+.
What are the key properties of [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid?
[(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid has a molecular weight of 425.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1-phosphonoprop-2-enyl]phosphonic acid is sourced from PubChem (CID 44580922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).