N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide

C27H23Cl3N2O4S2 — CID 98194401

About N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide

N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide (PubChem CID 98194401) has the molecular formula C27H23Cl3N2O4S2 and a molecular weight of 609.98 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide
• PubChem CID: 98194401
• Molecular Formula: C27H23Cl3N2O4S2
• Molecular Weight: 609.98 g/mol
• Exact Mass: 608.02
• IUPAC Name: N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide
• SMILES: COCCCN1C(=O)/C(=C/c2ccc(O[C@H](NC(=O)c3cccc4ccccc34)C(Cl)(Cl)Cl)cc2)SC1=S
• InChI: InChI=1S/C27H23Cl3N2O4S2/c1-35-15-5-14-32-24(34)22(38-26(32)37)16-17-10-12-19(13-11-17)36-25(27(28,29)30)31-23(33)21-9-4-7-18-6-2-3-8-20(18)21/h2-4,6-13,16,25H,5,14-15H2,1H3,(H,31,33)/b22-16-/t25-/m0/s1
• InChIKey: ZCRFQYUVRUHCHP-YVVITCHPSA-N
• XLogP: 6.58
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.98
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide?

The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide (CID 98194401) is N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide?

The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide is COCCCN1C(=O)/C(=C/c2ccc(O[C@H](NC(=O)c3cccc4ccccc34)C(Cl)(Cl)Cl)cc2)SC1=S.

What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide?

The InChIKey is ZCRFQYUVRUHCHP-YVVITCHPSA-N. The full InChI is InChI=1S/C27H23Cl3N2O4S2/c1-35-15-5-14-32-24(34)22(38-26(32)37)16-17-10-12-19(13-11-17)36-25(27(28,29)30)31-23(33)21-9-4-7-18-6-2-3-8-20(18)21/h2-4,6-13,16,25H,5,14-15H2,1H3,(H,31,33)/b22-16-/t25-/m0/s1.

What are the key properties of N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide?

N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide has a molecular weight of 609.98 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2,2-trichloro-1-[4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 98194401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).