methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H17ClN2O3S2 — CID 7795943

About methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7795943) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 7795943
• Molecular Formula: C18H17ClN2O3S2
• Molecular Weight: 408.93 g/mol
• Exact Mass: 408.04
• IUPAC Name: methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3s2)c1C
• InChI: InChI=1S/C18H17ClN2O3S2/c1-8-14(17(23)24-4)9(2)20-15(8)16(22)10(3)25-18-21-12-7-11(19)5-6-13(12)26-18/h5-7,10,20H,1-4H3/t10-/m0/s1
• InChIKey: STJDOJHHTMBVGH-JTQLQIEISA-N
• XLogP: 5.04
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7795943) is methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3s2)c1C.

What is the InChIKey of methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is STJDOJHHTMBVGH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-8-14(17(23)24-4)9(2)20-15(8)16(22)10(3)25-18-21-12-7-11(19)5-6-13(12)26-18/h5-7,10,20H,1-4H3/t10-/m0/s1.

What are the key properties of methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 408.93 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7795943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).