N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C23H29FN4O5S — CID 69070088

About N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 69070088) has the molecular formula C23H29FN4O5S and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 69070088
• Molecular Formula: C23H29FN4O5S
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.18
• IUPAC Name: N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCS(O)(O)CC1
• InChI: InChI=1S/C23H29FN4O5S/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-34(32,33)8-6-28/h3-4,9-10,16,26,29,32-33H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-
• InChIKey: BGFWLLSITXVMNY-ZDLGFXPLSA-N
• XLogP: 2.42
• TPSA: 137.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 69070088) is N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCS(O)(O)CC1.

What is the InChIKey of N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is BGFWLLSITXVMNY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H29FN4O5S/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-34(32,33)8-6-28/h3-4,9-10,16,26,29,32-33H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-.

What are the key properties of N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 2.42, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-hydroxypropyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 69070088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).