2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane

C12H10N2O3S — CID 175336152

IUPAC2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane
SMILESC=C(C(=O)O)c1nc2ccccc2s1.CN=C=O
InChIInChI=1S/C10H7NO2S.C2H3NO/c1-6(10(12)13)9-11-7-4-2-3-5-8(7)14-9;1-3-2-4/h2-5H,1H2,(H,12,13);1H3
InChIKeyFGZIOVORUJEEQN-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.35
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane

2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane (PubChem CID 175336152) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane
PubChem CID175336152
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane
SMILESC=C(C(=O)O)c1nc2ccccc2s1.CN=C=O
InChIInChI=1S/C10H7NO2S.C2H3NO/c1-6(10(12)13)9-11-7-4-2-3-5-8(7)14-9;1-3-2-4/h2-5H,1H2,(H,12,13);1H3
InChIKeyFGZIOVORUJEEQN-UHFFFAOYSA-N
XLogP2.35
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
2-[1,3-benzothiazole-2-carbonyl(methyl)amino]acetic acid
CID 110488490

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane (CID 175336152) is 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane is C=C(C(=O)O)c1nc2ccccc2s1.CN=C=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane?
The InChIKey is FGZIOVORUJEEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S.C2H3NO/c1-6(10(12)13)9-11-7-4-2-3-5-8(7)14-9;1-3-2-4/h2-5H,1H2,(H,12,13);1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane?
2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane has a molecular weight of 262.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane is sourced from PubChem (CID 175336152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).