N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H22N4O7S3 — CID 6515414

About N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 6515414) has the molecular formula C26H22N4O7S3 and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 6515414
• Molecular Formula: C26H22N4O7S3
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.07
• IUPAC Name: N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H22N4O7S3/c31-24(27-11-12-28-25(32)22(39-26(28)33)15-19-8-5-13-38-19)21-14-17-6-1-2-7-18(17)16-29(21)40(36,37)23-10-4-3-9-20(23)30(34)35/h1-10,13,15,21H,11-12,14,16H2,(H,27,31)/b22-15-
• InChIKey: OGIHWINKVPQSSY-JCMHNJIXSA-N
• XLogP: 3.62
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 6515414) is N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is OGIHWINKVPQSSY-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H22N4O7S3/c31-24(27-11-12-28-25(32)22(39-26(28)33)15-19-8-5-13-38-19)21-14-17-6-1-2-7-18(17)16-29(21)40(36,37)23-10-4-3-9-20(23)30(34)35/h1-10,13,15,21H,11-12,14,16H2,(H,27,31)/b22-15-.

What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 598.68 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 6515414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).