4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H23BrN6OS — CID 23906380

IUPAC4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC(=Nn1c(-c2cccc(Br)c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccncc1
InChIInChI=1S/C27H23BrN6OS/c1-18(20-12-14-29-15-13-20)31-33-24(21-8-7-9-22(28)16-21)17-36-27(33)30-25-19(2)32(3)34(26(25)35)23-10-5-4-6-11-23/h4-17H,1-3H3/b30-27-,31-18?
InChIKeyRFMKXYLFRJLZIP-OQFGDYQQSA-N
MW559.49 g/mol
LogP5.68
Rot. Bonds5

About 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23906380) has the molecular formula C27H23BrN6OS and a molecular weight of 559.49 g/mol. Its IUPAC name is 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23906380
Molecular FormulaC27H23BrN6OS
Molecular Weight559.49 g/mol
Exact Mass558.08
IUPAC Name4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC(=Nn1c(-c2cccc(Br)c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccncc1
InChIInChI=1S/C27H23BrN6OS/c1-18(20-12-14-29-15-13-20)31-33-24(21-8-7-9-22(28)16-21)17-36-27(33)30-25-19(2)32(3)34(26(25)35)23-10-5-4-6-11-23/h4-17H,1-3H3/b30-27-,31-18?
InChIKeyRFMKXYLFRJLZIP-OQFGDYQQSA-N
XLogP5.68
TPSA69.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23906380) is 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CC(=Nn1c(-c2cccc(Br)c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccncc1.
What is the InChIKey of 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RFMKXYLFRJLZIP-OQFGDYQQSA-N. The full InChI is InChI=1S/C27H23BrN6OS/c1-18(20-12-14-29-15-13-20)31-33-24(21-8-7-9-22(28)16-21)17-36-27(33)30-25-19(2)32(3)34(26(25)35)23-10-5-4-6-11-23/h4-17H,1-3H3/b30-27-,31-18?.
What are the key properties of 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 559.49 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23906380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).