prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate

C21H13NO4S — CID 95909734

IUPACprop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
SMILESC#CCOC(=O)c1ccc(-c2nc3ccc(C(=O)OCC#C)cc3s2)cc1
InChIInChI=1S/C21H13NO4S/c1-3-11-25-20(23)15-7-5-14(6-8-15)19-22-17-10-9-16(13-18(17)27-19)21(24)26-12-4-2/h1-2,5-10,13H,11-12H2
InChIKeyZIHSUPWMPWFRGM-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.54
Rot. Bonds5

About prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate

prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 95909734) has the molecular formula C21H13NO4S and a molecular weight of 375.41 g/mol. Its IUPAC name is prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
PubChem CID95909734
Molecular FormulaC21H13NO4S
Molecular Weight375.41 g/mol
Exact Mass375.06
IUPAC Nameprop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
SMILESC#CCOC(=O)c1ccc(-c2nc3ccc(C(=O)OCC#C)cc3s2)cc1
InChIInChI=1S/C21H13NO4S/c1-3-11-25-20(23)15-7-5-14(6-8-15)19-22-17-10-9-16(13-18(17)27-19)21(24)26-12-4-2/h1-2,5-10,13H,11-12H2
InChIKeyZIHSUPWMPWFRGM-UHFFFAOYSA-N
XLogP3.54
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate (CID 95909734) is prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate is C#CCOC(=O)c1ccc(-c2nc3ccc(C(=O)OCC#C)cc3s2)cc1.
What is the InChIKey of prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZIHSUPWMPWFRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4S/c1-3-11-25-20(23)15-7-5-14(6-8-15)19-22-17-10-9-16(13-18(17)27-19)21(24)26-12-4-2/h1-2,5-10,13H,11-12H2.
What are the key properties of prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate?
prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 95909734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).