N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C26H22N4O2S2 — CID 118733020

About N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118733020) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 118733020
• Molecular Formula: C26H22N4O2S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.12
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(OCc3ccccc3)cc2)NC(=S)N1
• InChI: InChI=1S/C26H22N4O2S2/c1-16-22(24(31)30-26-28-20-9-5-6-10-21(20)34-26)23(29-25(33)27-16)18-11-13-19(14-12-18)32-15-17-7-3-2-4-8-17/h2-14,23H,15H2,1H3,(H2,27,29,33)(H,28,30,31)
• InChIKey: UFPBLQJOTWDIQQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118733020) is N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(OCc3ccccc3)cc2)NC(=S)N1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is UFPBLQJOTWDIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c1-16-22(24(31)30-26-28-20-9-5-6-10-21(20)34-26)23(29-25(33)27-16)18-11-13-19(14-12-18)32-15-17-7-3-2-4-8-17/h2-14,23H,15H2,1H3,(H2,27,29,33)(H,28,30,31).

What are the key properties of N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118733020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).