2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

C26H17Cl2N7O2S — CID 23483104

About 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23483104) has the molecular formula C26H17Cl2N7O2S and a molecular weight of 562.44 g/mol. Its IUPAC name is 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 23483104
• Molecular Formula: C26H17Cl2N7O2S
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.05
• IUPAC Name: 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-]
• InChI: InChI=1S/C26H17Cl2N7O2S/c1-14-10-17(18(12-29)15-6-8-16(27)9-7-15)19(28)11-21(14)32-24-23(35(36)37)25(31-13-30-24)34-26-33-20-4-2-3-5-22(20)38-26/h2-11,13,18H,1H3,(H2,30,31,32,33,34)
• InChIKey: KZLNJHMFWMATOZ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 129.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 23483104) is 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-].

What is the InChIKey of 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is KZLNJHMFWMATOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N7O2S/c1-14-10-17(18(12-29)15-6-8-16(27)9-7-15)19(28)11-21(14)32-24-23(35(36)37)25(31-13-30-24)34-26-33-20-4-2-3-5-22(20)38-26/h2-11,13,18H,1H3,(H2,30,31,32,33,34).

What are the key properties of 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 562.44 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23483104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).