N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide

C20H16N4O2S — CID 90552512

IUPACN-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC#Cc1ccc(N2CCNC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H16N4O2S/c25-18(19-23-16-5-1-2-6-17(16)27-19)21-11-3-4-14-7-9-15(10-8-14)24-13-12-22-20(24)26/h1-2,5-10H,11-13H2,(H,21,25)(H,22,26)
InChIKeyFCXWKEDTSOCTMI-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.61
Rot. Bonds3

About N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide

N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 90552512) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide
PubChem CID90552512
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC NameN-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC#Cc1ccc(N2CCNC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H16N4O2S/c25-18(19-23-16-5-1-2-6-17(16)27-19)21-11-3-4-14-7-9-15(10-8-14)24-13-12-22-20(24)26/h1-2,5-10H,11-13H2,(H,21,25)(H,22,26)
InChIKeyFCXWKEDTSOCTMI-UHFFFAOYSA-N
XLogP2.61
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide (CID 90552512) is N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide is O=C(NCC#Cc1ccc(N2CCNC2=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is FCXWKEDTSOCTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-18(19-23-16-5-1-2-6-17(16)27-19)21-11-3-4-14-7-9-15(10-8-14)24-13-12-22-20(24)26/h1-2,5-10H,11-13H2,(H,21,25)(H,22,26).
What are the key properties of N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide?
N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 90552512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).