methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

C31H22FN3O3S2 — CID 164543098

IUPACmethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3c2ccc2ccccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H22FN3O3S2/c1-38-31(37)26-29(33-25(20-11-4-2-5-12-20)21-13-6-3-7-14-21)39-30(34-26)28(36)24-18-35(40-32)27-22-15-9-8-10-19(22)16-17-23(24)27/h2-18,28,36H,1H3
InChIKeyOVVSGWACMJHTHA-UHFFFAOYSA-N
MW567.67 g/mol
LogP7.67
Rot. Bonds7

About methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (PubChem CID 164543098) has the molecular formula C31H22FN3O3S2 and a molecular weight of 567.67 g/mol. Its IUPAC name is methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
PubChem CID164543098
Molecular FormulaC31H22FN3O3S2
Molecular Weight567.67 g/mol
Exact Mass567.11
IUPAC Namemethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3c2ccc2ccccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H22FN3O3S2/c1-38-31(37)26-29(33-25(20-11-4-2-5-12-20)21-13-6-3-7-14-21)39-30(34-26)28(36)24-18-35(40-32)27-22-15-9-8-10-19(22)16-17-23(24)27/h2-18,28,36H,1H3
InChIKeyOVVSGWACMJHTHA-UHFFFAOYSA-N
XLogP7.67
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (CID 164543098) is methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(O)c2cn(SF)c3c2ccc2ccccc23)sc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OVVSGWACMJHTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O3S2/c1-38-31(37)26-29(33-25(20-11-4-2-5-12-20)21-13-6-3-7-14-21)39-30(34-26)28(36)24-18-35(40-32)27-22-15-9-8-10-19(22)16-17-23(24)27/h2-18,28,36H,1H3.
What are the key properties of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 567.67 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 164543098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).