3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one

C24H18ClN3OS — CID 156598685

IUPAC3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one
SMILESO=c1sc2ccccc2cc1/N=C1\CC(c2ccc(Cl)cc2)N(c2ccccc2)N1
InChIInChI=1S/C24H18ClN3OS/c25-18-12-10-16(11-13-18)21-15-23(27-28(21)19-7-2-1-3-8-19)26-20-14-17-6-4-5-9-22(17)30-24(20)29/h1-14,21H,15H2,(H,26,27)
InChIKeyHGIKCBWAAKHVRG-UHFFFAOYSA-N
MW431.95 g/mol
LogP6.10
Rot. Bonds3

About 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one

3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one (PubChem CID 156598685) has the molecular formula C24H18ClN3OS and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one
PubChem CID156598685
Molecular FormulaC24H18ClN3OS
Molecular Weight431.95 g/mol
Exact Mass431.09
IUPAC Name3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one
SMILESO=c1sc2ccccc2cc1/N=C1\CC(c2ccc(Cl)cc2)N(c2ccccc2)N1
InChIInChI=1S/C24H18ClN3OS/c25-18-12-10-16(11-13-18)21-15-23(27-28(21)19-7-2-1-3-8-19)26-20-14-17-6-4-5-9-22(17)30-24(20)29/h1-14,21H,15H2,(H,26,27)
InChIKeyHGIKCBWAAKHVRG-UHFFFAOYSA-N
XLogP6.10
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one (CID 156598685) is 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one is O=c1sc2ccccc2cc1/N=C1\CC(c2ccc(Cl)cc2)N(c2ccccc2)N1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one?
The InChIKey is HGIKCBWAAKHVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3OS/c25-18-12-10-16(11-13-18)21-15-23(27-28(21)19-7-2-1-3-8-19)26-20-14-17-6-4-5-9-22(17)30-24(20)29/h1-14,21H,15H2,(H,26,27).
What are the key properties of 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one?
3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one has a molecular weight of 431.95 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1-phenylpyrazolidin-3-ylidene]amino]thiochromen-2-one is sourced from PubChem (CID 156598685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).