methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate

C25H27ClN4O4S2 — CID 68921269

About methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate (PubChem CID 68921269) has the molecular formula C25H27ClN4O4S2 and a molecular weight of 547.10 g/mol. Its IUPAC name is methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
• PubChem CID: 68921269
• Molecular Formula: C25H27ClN4O4S2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.12
• IUPAC Name: methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
• SMILES: COC(=O)CCc1cnc(C[C@@H]2S[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N=C2NN)s1
• InChI: InChI=1S/C25H27ClN4O4S2/c1-32-19-6-4-5-16(23(19)34-3)24-17-11-14(26)7-9-18(17)29-25(30-27)20(36-24)12-21-28-13-15(35-21)8-10-22(31)33-2/h4-7,9,11,13,20,24H,8,10,12,27H2,1-3H3,(H,29,30)/t20-,24-/m0/s1
• InChIKey: GAFNLIQUUGLRHN-RDPSFJRHSA-N
• XLogP: 4.86
• TPSA: 108.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate?

The IUPAC name of methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate (CID 68921269) is methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate.

What is the SMILES notation for methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate?

The canonical SMILES for methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc(C[C@@H]2S[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N=C2NN)s1.

What is the InChIKey of methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate?

The InChIKey is GAFNLIQUUGLRHN-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H27ClN4O4S2/c1-32-19-6-4-5-16(23(19)34-3)24-17-11-14(26)7-9-18(17)29-25(30-27)20(36-24)12-21-28-13-15(35-21)8-10-22(31)33-2/h4-7,9,11,13,20,24H,8,10,12,27H2,1-3H3,(H,29,30)/t20-,24-/m0/s1.

What are the key properties of methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate?

methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 547.10 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 68921269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).