(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one

C12H13NO2S — CID 70260605

IUPAC(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\Sc2ccc(CO)cc2N1C
InChIInChI=1S/C12H13NO2S/c1-8(15)5-12-13(2)10-6-9(7-14)3-4-11(10)16-12/h3-6,14H,7H2,1-2H3/b12-5-
InChIKeyRXZRWJBVMVHHHV-XGICHPGQSA-N
MW235.31 g/mol
LogP2.15
Rot. Bonds2

About (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one

(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one (PubChem CID 70260605) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
PubChem CID70260605
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\Sc2ccc(CO)cc2N1C
InChIInChI=1S/C12H13NO2S/c1-8(15)5-12-13(2)10-6-9(7-14)3-4-11(10)16-12/h3-6,14H,7H2,1-2H3/b12-5-
InChIKeyRXZRWJBVMVHHHV-XGICHPGQSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one (CID 70260605) is (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one is CC(=O)/C=C1\Sc2ccc(CO)cc2N1C.
What is the InChIKey of (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one?
The InChIKey is RXZRWJBVMVHHHV-XGICHPGQSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8(15)5-12-13(2)10-6-9(7-14)3-4-11(10)16-12/h3-6,14H,7H2,1-2H3/b12-5-.
What are the key properties of (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one?
(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one has a molecular weight of 235.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one is sourced from PubChem (CID 70260605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).