2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C18H13Br2N3OS — CID 57390435

IUPAC2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Br)cc2)=N1
InChIInChI=1S/C18H13Br2N3OS/c19-13-5-1-11(2-6-13)15-9-16(12-3-7-14(20)8-4-12)23(22-15)18-21-17(24)10-25-18/h1-8,16H,9-10H2
InChIKeySYYWHQJNQNTVHC-UHFFFAOYSA-N
MW479.20 g/mol
LogP4.99
Rot. Bonds2

About 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 57390435) has the molecular formula C18H13Br2N3OS and a molecular weight of 479.20 g/mol. Its IUPAC name is 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID57390435
Molecular FormulaC18H13Br2N3OS
Molecular Weight479.20 g/mol
Exact Mass476.91
IUPAC Name2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Br)cc2)=N1
InChIInChI=1S/C18H13Br2N3OS/c19-13-5-1-11(2-6-13)15-9-16(12-3-7-14(20)8-4-12)23(22-15)18-21-17(24)10-25-18/h1-8,16H,9-10H2
InChIKeySYYWHQJNQNTVHC-UHFFFAOYSA-N
XLogP4.99
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.20
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-Bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57345615
2-[5-(4-Methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57399196
2-[5-(4-Bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 90676758
2-[5-(4-Bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 90676767
2-({2-[3-(4-Bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 4670620
2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 5227427
2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390420
2-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390422
2-[3,5-Bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390436
2-[5-(4-Bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57392219
2-[3-(4-Fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57393973
2-[3-(4-Bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57394877

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 57390435) is 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Br)cc2)=N1.
What is the InChIKey of 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is SYYWHQJNQNTVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2N3OS/c19-13-5-1-11(2-6-13)15-9-16(12-3-7-14(20)8-4-12)23(22-15)18-21-17(24)10-25-18/h1-8,16H,9-10H2.
What are the key properties of 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 479.20 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 57390435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).