2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one

C17H12N4OS — CID 175424735

IUPAC2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(Nc2ccccc2)=NC1=Cc1ccc2ncsc2c1
InChIInChI=1S/C17H12N4OS/c22-16-14(8-11-6-7-13-15(9-11)23-10-18-13)20-17(21-16)19-12-4-2-1-3-5-12/h1-10H,(H2,19,20,21,22)
InChIKeyMQRHLOPPMRFMKM-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.24
Rot. Bonds2

About 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one

2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one (PubChem CID 175424735) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one
PubChem CID175424735
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(Nc2ccccc2)=NC1=Cc1ccc2ncsc2c1
InChIInChI=1S/C17H12N4OS/c22-16-14(8-11-6-7-13-15(9-11)23-10-18-13)20-17(21-16)19-12-4-2-1-3-5-12/h1-10H,(H2,19,20,21,22)
InChIKeyMQRHLOPPMRFMKM-UHFFFAOYSA-N
XLogP3.24
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one (CID 175424735) is 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one is O=C1NC(Nc2ccccc2)=NC1=Cc1ccc2ncsc2c1.
What is the InChIKey of 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is MQRHLOPPMRFMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c22-16-14(8-11-6-7-13-15(9-11)23-10-18-13)20-17(21-16)19-12-4-2-1-3-5-12/h1-10H,(H2,19,20,21,22).
What are the key properties of 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one?
2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 320.38 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 175424735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).