2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C16H19N3O3S — CID 45229362

IUPAC2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESC=CCNC(=O)C1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1
InChIInChI=1S/C16H19N3O3S/c1-2-6-17-14(21)10-7-11-13(12(20)8-10)23-16(18-11)19-15(22)9-4-3-5-9/h2,9-10H,1,3-8H2,(H,17,21)(H,18,19,22)
InChIKeyVDOWJWMJIALDHI-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.93
Rot. Bonds5

About 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 45229362) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID45229362
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESC=CCNC(=O)C1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1
InChIInChI=1S/C16H19N3O3S/c1-2-6-17-14(21)10-7-11-13(12(20)8-10)23-16(18-11)19-15(22)9-4-3-5-9/h2,9-10H,1,3-8H2,(H,17,21)(H,18,19,22)
InChIKeyVDOWJWMJIALDHI-UHFFFAOYSA-N
XLogP1.93
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 45229362) is 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is C=CCNC(=O)C1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1.
What is the InChIKey of 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is VDOWJWMJIALDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-6-17-14(21)10-7-11-13(12(20)8-10)23-16(18-11)19-15(22)9-4-3-5-9/h2,9-10H,1,3-8H2,(H,17,21)(H,18,19,22).
What are the key properties of 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 45229362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).