N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C27H19N5OS — CID 170458895

IUPACN-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESC(=NNc1nc(-c2ccccc2)cs1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C27H19N5OS/c1-3-9-19(10-4-1)23-18-34-27(29-23)30-28-16-21-17-32(22-12-5-2-6-13-22)31-26(21)25-15-20-11-7-8-14-24(20)33-25/h1-18H,(H,29,30)
InChIKeyXZCOXERMJPWHMK-UHFFFAOYSA-N
MW461.55 g/mol
LogP6.86
Rot. Bonds6

About N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 170458895) has the molecular formula C27H19N5OS and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID170458895
Molecular FormulaC27H19N5OS
Molecular Weight461.55 g/mol
Exact Mass461.13
IUPAC NameN-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESC(=NNc1nc(-c2ccccc2)cs1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C27H19N5OS/c1-3-9-19(10-4-1)23-18-34-27(29-23)30-28-16-21-17-32(22-12-5-2-6-13-22)31-26(21)25-15-20-11-7-8-14-24(20)33-25/h1-18H,(H,29,30)
InChIKeyXZCOXERMJPWHMK-UHFFFAOYSA-N
XLogP6.86
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-Dimethylpyrazol-4-yl)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-7-amine
CID 66761102
2-Thieno[2,3-c]pyridin-3-yl-4-(1,3,5-trimethylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine
CID 66759463
4-(1,5-Dimethylpyrazol-4-yl)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-7-amine
CID 66761050
4-(1-Benzofuran-2-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole
CID 2370900
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 6023798
(7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 52944654
4-(1-Benzofuran-2-yl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 2525051
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 9654452
5-(1-Benzofuran-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
CID 49844998
6-(1-benzofuran-2-yl)-4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydro-1H-pyrimidine-2-thione
CID 49845149
(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-7-methylpyrimido[2,1-b][1,3,4]thiadiazin-8-one
CID 52944693
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine
CID 127031706

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 170458895) is N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is C(=NNc1nc(-c2ccccc2)cs1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is XZCOXERMJPWHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5OS/c1-3-9-19(10-4-1)23-18-34-27(29-23)30-28-16-21-17-32(22-12-5-2-6-13-22)31-26(21)25-15-20-11-7-8-14-24(20)33-25/h1-18H,(H,29,30).
What are the key properties of N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 461.55 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 170458895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).