N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide

C41H44N16O3S5 — CID 154653886

About N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide

N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653886) has the molecular formula C41H44N16O3S5 and a molecular weight of 969.25 g/mol. Its IUPAC name is N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 154653886
• Molecular Formula: C41H44N16O3S5
• Molecular Weight: 969.25 g/mol
• Exact Mass: 968.24
• IUPAC Name: N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
• SMILES: CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4nnc(CSc5cnc(NC[C@H](C)CNc6nc7ccc(C(=O)/N=C8\NC(=O)CS8)cc7s6)nc5)n4C)cc3s2)nc1
• InChI: InChI=1S/C41H44N16O3S5/c1-22(11-43-37-45-15-26(61-4)16-46-37)13-49-39-51-28-7-5-24(9-30(28)64-39)35(59)42-19-32-55-56-33(57(32)3)20-62-27-17-47-38(48-18-27)44-12-23(2)14-50-40-52-29-8-6-25(10-31(29)65-40)36(60)54-41-53-34(58)21-63-41/h5-10,15-18,22-23H,11-14,19-21H2,1-4H3,(H,42,59)(H,49,51)(H,50,52)(H,43,45,46)(H,44,47,48)(H,53,54,58,60)/t22-,23-/m0/s1
• InChIKey: JCWCXRWBZJHFFG-GOTSBHOMSA-N
• XLogP: 6.24
• TPSA: 243.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	969.25
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (CID 154653886) is N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4nnc(CSc5cnc(NC[C@H](C)CNc6nc7ccc(C(=O)/N=C8\NC(=O)CS8)cc7s6)nc5)n4C)cc3s2)nc1.

What is the InChIKey of N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?

The InChIKey is JCWCXRWBZJHFFG-GOTSBHOMSA-N. The full InChI is InChI=1S/C41H44N16O3S5/c1-22(11-43-37-45-15-26(61-4)16-46-37)13-49-39-51-28-7-5-24(9-30(28)64-39)35(59)42-19-32-55-56-33(57(32)3)20-62-27-17-47-38(48-18-27)44-12-23(2)14-50-40-52-29-8-6-25(10-31(29)65-40)36(60)54-41-53-34(58)21-63-41/h5-10,15-18,22-23H,11-14,19-21H2,1-4H3,(H,42,59)(H,49,51)(H,50,52)(H,43,45,46)(H,44,47,48)(H,53,54,58,60)/t22-,23-/m0/s1.

What are the key properties of N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?

N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 969.25 g/mol, XLogP of 6.24, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).