3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

C29H21N5S — CID 135848383

IUPAC3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESC(=Nn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1cccnc1)c1c[nH]c2ccccc12
InChIInChI=1S/C29H21N5S/c1-2-7-21(8-3-1)22-12-14-23(15-13-22)28-20-35-29(33-25-9-6-16-30-19-25)34(28)32-18-24-17-31-27-11-5-4-10-26(24)27/h1-20,31H/b32-18?,33-29-
InChIKeyNXVRGAYWYYXUCP-SQCMVGDCSA-N
MW471.59 g/mol
LogP6.87
Rot. Bonds5

About 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 135848383) has the molecular formula C29H21N5S and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID135848383
Molecular FormulaC29H21N5S
Molecular Weight471.59 g/mol
Exact Mass471.15
IUPAC Name3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESC(=Nn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1cccnc1)c1c[nH]c2ccccc12
InChIInChI=1S/C29H21N5S/c1-2-7-21(8-3-1)22-12-14-23(15-13-22)28-20-35-29(33-25-9-6-16-30-19-25)34(28)32-18-24-17-31-27-11-5-4-10-26(24)27/h1-20,31H/b32-18?,33-29-
InChIKeyNXVRGAYWYYXUCP-SQCMVGDCSA-N
XLogP6.87
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135839023
4-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135840428
2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135677971
3-(1H-indol-3-ylmethylideneamino)-N-(3-methylphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 135799806
4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23939298
N-benzyl-3-(1H-indol-3-ylmethylideneamino)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 135799678
4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135625681
4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135823313
N-ethyl-3-(1H-indol-3-ylmethylideneamino)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 2457721
4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135693034
3-[(2,5-dimethylphenyl)methylideneamino]-N-(3-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine
CID 2472240
6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23737401

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 135848383) is 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is C(=Nn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1cccnc1)c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is NXVRGAYWYYXUCP-SQCMVGDCSA-N. The full InChI is InChI=1S/C29H21N5S/c1-2-7-21(8-3-1)22-12-14-23(15-13-22)28-20-35-29(33-25-9-6-16-30-19-25)34(28)32-18-24-17-31-27-11-5-4-10-26(24)27/h1-20,31H/b32-18?,33-29-.
What are the key properties of 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 471.59 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 135848383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).