5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine

C27H37N5O2S3 — CID 143660828

About 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine

5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine (PubChem CID 143660828) has the molecular formula C27H37N5O2S3 and a molecular weight of 559.83 g/mol. Its IUPAC name is 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine.

Molecular Properties

• Compound Name: 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
• PubChem CID: 143660828
• Molecular Formula: C27H37N5O2S3
• Molecular Weight: 559.83 g/mol
• Exact Mass: 559.21
• IUPAC Name: 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
• SMILES: C/N=C/C=C\C=C\SN(C)c1cc(OC(C)COC)cc2cc(C3=NCC(CN4CCSCC4)S3)[nH]c12
• InChI: InChI=1S/C27H37N5O2S3/c1-20(19-33-4)34-22-14-21-15-24(27-29-17-23(37-27)18-32-9-12-35-13-10-32)30-26(21)25(16-22)31(3)36-11-7-5-6-8-28-2/h5-8,11,14-16,20,23,30H,9-10,12-13,17-19H2,1-4H3/b6-5-,11-7+,28-8+
• InChIKey: VKZDQZZVJJQEIL-BRPQIHMESA-N
• XLogP: 5.35
• TPSA: 65.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.83
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?

The IUPAC name of 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine (CID 143660828) is 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine.

What is the SMILES notation for 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?

The canonical SMILES for 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine is C/N=C/C=C\C=C\SN(C)c1cc(OC(C)COC)cc2cc(C3=NCC(CN4CCSCC4)S3)[nH]c12.

What is the InChIKey of 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?

The InChIKey is VKZDQZZVJJQEIL-BRPQIHMESA-N. The full InChI is InChI=1S/C27H37N5O2S3/c1-20(19-33-4)34-22-14-21-15-24(27-29-17-23(37-27)18-32-9-12-35-13-10-32)30-26(21)25(16-22)31(3)36-11-7-5-6-8-28-2/h5-8,11,14-16,20,23,30H,9-10,12-13,17-19H2,1-4H3/b6-5-,11-7+,28-8+.

What are the key properties of 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?

5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine has a molecular weight of 559.83 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methoxypropan-2-yloxy)-N-methyl-N-[(1E,3Z)-5-methyliminopenta-1,3-dienyl]sulfanyl-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine is sourced from PubChem (CID 143660828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).