N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide

C22H18ClN7O2S2 — CID 135526800

About N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide

N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide (PubChem CID 135526800) has the molecular formula C22H18ClN7O2S2 and a molecular weight of 512.02 g/mol. Its IUPAC name is N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
• PubChem CID: 135526800
• Molecular Formula: C22H18ClN7O2S2
• Molecular Weight: 512.02 g/mol
• Exact Mass: 511.07
• IUPAC Name: N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
• SMILES: Cc1nnc(SCc2cc(=O)[nH]c(/N=C(\NC(=O)c3ccccc3)Nc3cccc(Cl)c3)n2)s1
• InChI: InChI=1S/C22H18ClN7O2S2/c1-13-29-30-22(34-13)33-12-17-11-18(31)26-20(25-17)28-21(24-16-9-5-8-15(23)10-16)27-19(32)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H3,24,25,26,27,28,31,32)
• InChIKey: XUWGSUONEGTYGY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 125.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.02
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide?

The IUPAC name of N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide (CID 135526800) is N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide.

What is the SMILES notation for N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide?

The canonical SMILES for N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide is Cc1nnc(SCc2cc(=O)[nH]c(/N=C(\NC(=O)c3ccccc3)Nc3cccc(Cl)c3)n2)s1.

What is the InChIKey of N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide?

The InChIKey is XUWGSUONEGTYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O2S2/c1-13-29-30-22(34-13)33-12-17-11-18(31)26-20(25-17)28-21(24-16-9-5-8-15(23)10-16)27-19(32)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H3,24,25,26,27,28,31,32).

What are the key properties of N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide?

N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide has a molecular weight of 512.02 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 135526800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).