methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate

C15H12N2O3S2 — CID 132518588

IUPACmethyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate
SMILESCOC(=O)/C(Sc1nc2ccccc2s1)=C(/N)c1ccco1
InChIInChI=1S/C15H12N2O3S2/c1-19-14(18)13(12(16)10-6-4-8-20-10)22-15-17-9-5-2-3-7-11(9)21-15/h2-8H,16H2,1H3/b13-12-
InChIKeyHWUNZFACUVSOHX-SEYXRHQNSA-N
MW332.41 g/mol
LogP3.48
Rot. Bonds4

About methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate

methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate (PubChem CID 132518588) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate
PubChem CID132518588
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Namemethyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate
SMILESCOC(=O)/C(Sc1nc2ccccc2s1)=C(/N)c1ccco1
InChIInChI=1S/C15H12N2O3S2/c1-19-14(18)13(12(16)10-6-4-8-20-10)22-15-17-9-5-2-3-7-11(9)21-15/h2-8H,16H2,1H3/b13-12-
InChIKeyHWUNZFACUVSOHX-SEYXRHQNSA-N
XLogP3.48
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
N-(1,3-benzothiazol-2-ylsulfanyl)furan-2-amine
CID 5026590
S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
CID 673247
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2161628
N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 46510563
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 46525194
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate (CID 132518588) is methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate is COC(=O)/C(Sc1nc2ccccc2s1)=C(/N)c1ccco1.
What is the InChIKey of methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is HWUNZFACUVSOHX-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-19-14(18)13(12(16)10-6-4-8-20-10)22-15-17-9-5-2-3-7-11(9)21-15/h2-8H,16H2,1H3/b13-12-.
What are the key properties of methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate?
methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 332.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 132518588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).