(2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole

C11H14NO3PS — CID 13484828

IUPAC(2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole
SMILESCOP(=O)(/C=C1\Sc2ccccc2N1C)OC
InChIInChI=1S/C11H14NO3PS/c1-12-9-6-4-5-7-10(9)17-11(12)8-16(13,14-2)15-3/h4-8H,1-3H3/b11-8-
InChIKeyIAXHVCZYYJRTCJ-FLIBITNWSA-N
MW271.28 g/mol
LogP3.51
Rot. Bonds3

About (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole

(2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole (PubChem CID 13484828) has the molecular formula C11H14NO3PS and a molecular weight of 271.28 g/mol. Its IUPAC name is (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole
PubChem CID13484828
Molecular FormulaC11H14NO3PS
Molecular Weight271.28 g/mol
Exact Mass271.04
IUPAC Name(2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole
SMILESCOP(=O)(/C=C1\Sc2ccccc2N1C)OC
InChIInChI=1S/C11H14NO3PS/c1-12-9-6-4-5-7-10(9)17-11(12)8-16(13,14-2)15-3/h4-8H,1-3H3/b11-8-
InChIKeyIAXHVCZYYJRTCJ-FLIBITNWSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 101363708
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
CID 4194904
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
CID 733199
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
3-methoxy-10-methylphenothiazine
CID 18761115

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole (CID 13484828) is (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole is COP(=O)(/C=C1\Sc2ccccc2N1C)OC.
What is the InChIKey of (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole?
The InChIKey is IAXHVCZYYJRTCJ-FLIBITNWSA-N. The full InChI is InChI=1S/C11H14NO3PS/c1-12-9-6-4-5-7-10(9)17-11(12)8-16(13,14-2)15-3/h4-8H,1-3H3/b11-8-.
What are the key properties of (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole?
(2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole has a molecular weight of 271.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 13484828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).