N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide

C16H17N3O2S — CID 3545464

IUPACN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
SMILESC=CCn1/c(=N/C(=O)C2CC2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C16H17N3O2S/c1-3-8-19-13-7-6-12(17-10(2)20)9-14(13)22-16(19)18-15(21)11-4-5-11/h3,6-7,9,11H,1,4-5,8H2,2H3,(H,17,20)/b18-16-
InChIKeyWSDSCFYYVQNFLZ-VLGSPTGOSA-N
MW315.40 g/mol
LogP2.68
Rot. Bonds4

About N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide (PubChem CID 3545464) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
PubChem CID3545464
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
SMILESC=CCn1/c(=N/C(=O)C2CC2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C16H17N3O2S/c1-3-8-19-13-7-6-12(17-10(2)20)9-14(13)22-16(19)18-15(21)11-4-5-11/h3,6-7,9,11H,1,4-5,8H2,2H3,(H,17,20)/b18-16-
InChIKeyWSDSCFYYVQNFLZ-VLGSPTGOSA-N
XLogP2.68
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide?
The IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide (CID 3545464) is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide is C=CCn1/c(=N/C(=O)C2CC2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide?
The InChIKey is WSDSCFYYVQNFLZ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-3-8-19-13-7-6-12(17-10(2)20)9-14(13)22-16(19)18-15(21)11-4-5-11/h3,6-7,9,11H,1,4-5,8H2,2H3,(H,17,20)/b18-16-.
What are the key properties of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide?
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide is sourced from PubChem (CID 3545464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).