1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one

C18H11N3O2S — CID 46702722

IUPAC1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1c(=O)oc1ccccc12
InChIInChI=1S/C18H11N3O2S/c1-10-15-16(11-6-2-4-8-13(11)23-17(15)22)21(20-10)18-19-12-7-3-5-9-14(12)24-18/h2-9H,1H3
InChIKeyGZXMDSDCNLWYOF-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.05
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one

1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one (PubChem CID 46702722) has the molecular formula C18H11N3O2S and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
PubChem CID46702722
Molecular FormulaC18H11N3O2S
Molecular Weight333.37 g/mol
Exact Mass333.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1c(=O)oc1ccccc12
InChIInChI=1S/C18H11N3O2S/c1-10-15-16(11-6-2-4-8-13(11)23-17(15)22)21(20-10)18-19-12-7-3-5-9-14(12)24-18/h2-9H,1H3
InChIKeyGZXMDSDCNLWYOF-UHFFFAOYSA-N
XLogP4.05
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-propylchromeno[3,4-d]pyrazol-4-one
CID 139225175
ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate
CID 176516568
1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566
7-(1,3-benzothiazol-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 118502672
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823406
1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one
CID 16584404
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
CID 164668894
8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 14873169
1,2-dimethylchromeno[3,4-d]imidazol-4-one
CID 773639
1-(1,3-benzothiazol-2-yl)-6-(2,4-dichloro-5-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 167906429
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one (CID 46702722) is 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one is Cc1nn(-c2nc3ccccc3s2)c2c1c(=O)oc1ccccc12.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is GZXMDSDCNLWYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2S/c1-10-15-16(11-6-2-4-8-13(11)23-17(15)22)21(20-10)18-19-12-7-3-5-9-14(12)24-18/h2-9H,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one?
1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 333.37 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 46702722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).