3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide

About 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide

3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 100702837) has the molecular formula C30H28N6OS2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
PubChem CID	100702837
Molecular Formula	C30H28N6OS2
Molecular Weight	552.73 g/mol
Exact Mass	552.18
IUPAC Name	3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
SMILES	Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)c1
InChI	InChI=1S/C30H28N6OS2/c1-19-12-13-20(2)23(18-19)32-26(37)14-17-36-28(27(34-29(36)38)22-9-5-6-15-31-22)24-10-7-16-35(24)30-33-21-8-3-4-11-25(21)39-30/h3-13,15-16,18,27-28H,14,17H2,1-2H3,(H,32,37)(H,34,38)/t27-,28+/m0/s1
InChIKey	GIWGIWNVUBJMCA-WUFINQPMSA-N
XLogP	6.10
TPSA	75.08 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 100702837) is 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

What is the SMILES notation for 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The canonical SMILES for 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2nc3ccccc3s2)c1.

What is the InChIKey of 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The InChIKey is GIWGIWNVUBJMCA-WUFINQPMSA-N. The full InChI is InChI=1S/C30H28N6OS2/c1-19-12-13-20(2)23(18-19)32-26(37)14-17-36-28(27(34-29(36)38)22-9-5-6-15-31-22)24-10-7-16-35(24)30-33-21-8-3-4-11-25(21)39-30/h3-13,15-16,18,27-28H,14,17H2,1-2H3,(H,32,37)(H,34,38)/t27-,28+/m0/s1.

What are the key properties of 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 552.73 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 100702837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).