1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H14F2N4OS2 — CID 135823438

IUPAC1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2
InChIInChI=1S/C20H14F2N4OS2/c1-10-17-18(12-7-6-11(21)8-13(12)22)28-9-16(27)24-19(17)26(25-10)20-23-14-4-2-3-5-15(14)29-20/h2-8,18H,9H2,1H3,(H,24,27)
InChIKeyUMACXZNLEFVRKU-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.84
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823438) has the molecular formula C20H14F2N4OS2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135823438
Molecular FormulaC20H14F2N4OS2
Molecular Weight428.49 g/mol
Exact Mass428.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2
InChIInChI=1S/C20H14F2N4OS2/c1-10-17-18(12-7-6-11(21)8-13(12)22)28-9-16(27)24-19(17)26(25-10)20-23-14-4-2-3-5-15(14)29-20/h2-8,18H,9H2,1H3,(H,24,27)
InChIKeyUMACXZNLEFVRKU-UHFFFAOYSA-N
XLogP4.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823439
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807101
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807165
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823406
4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655001
1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823443
(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807335
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823419
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871240
4-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823429
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135930954

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823438) is 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2nc3ccccc3s2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is UMACXZNLEFVRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS2/c1-10-17-18(12-7-6-11(21)8-13(12)22)28-9-16(27)24-19(17)26(25-10)20-23-14-4-2-3-5-15(14)29-20/h2-8,18H,9H2,1H3,(H,24,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 428.49 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).