4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal

C13H13NOS — CID 123647672

IUPAC4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal
SMILESCc1ccc2c(c1)N(C)C(=CC=CC=O)S2
InChIInChI=1S/C13H13NOS/c1-10-6-7-12-11(9-10)14(2)13(16-12)5-3-4-8-15/h3-9H,1-2H3
InChIKeyUEAMUOFOZVMEEX-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.13
Rot. Bonds2

About 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal

4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal (PubChem CID 123647672) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal
PubChem CID123647672
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal
SMILESCc1ccc2c(c1)N(C)C(=CC=CC=O)S2
InChIInChI=1S/C13H13NOS/c1-10-6-7-12-11(9-10)14(2)13(16-12)5-3-4-8-15/h3-9H,1-2H3
InChIKeyUEAMUOFOZVMEEX-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_B(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal?
The IUPAC name of 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal (CID 123647672) is 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal.
What is the SMILES notation for 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal?
The canonical SMILES for 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal is Cc1ccc2c(c1)N(C)C(=CC=CC=O)S2.
What is the InChIKey of 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal?
The InChIKey is UEAMUOFOZVMEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-10-6-7-12-11(9-10)14(2)13(16-12)5-3-4-8-15/h3-9H,1-2H3.
What are the key properties of 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal?
4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal has a molecular weight of 231.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal is sourced from PubChem (CID 123647672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).