methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

C29H22FN3O5S2 — CID 156515860

IUPACmethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ccc2c(C(O)c3nc(C(=O)OC)c(N=C(c4ccccc4)c4ccccc4)s3)cn(SF)c2c1
InChIInChI=1S/C29H22FN3O5S2/c1-37-28(35)19-13-14-20-21(16-33(40-30)22(20)15-19)25(34)27-32-24(29(36)38-2)26(39-27)31-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,25,34H,1-2H3
InChIKeyJUIMDKHTODYZHP-UHFFFAOYSA-N
MW575.64 g/mol
LogP6.30
Rot. Bonds8

About methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (PubChem CID 156515860) has the molecular formula C29H22FN3O5S2 and a molecular weight of 575.64 g/mol. Its IUPAC name is methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
PubChem CID156515860
Molecular FormulaC29H22FN3O5S2
Molecular Weight575.64 g/mol
Exact Mass575.10
IUPAC Namemethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ccc2c(C(O)c3nc(C(=O)OC)c(N=C(c4ccccc4)c4ccccc4)s3)cn(SF)c2c1
InChIInChI=1S/C29H22FN3O5S2/c1-37-28(35)19-13-14-20-21(16-33(40-30)22(20)15-19)25(34)27-32-24(29(36)38-2)26(39-27)31-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,25,34H,1-2H3
InChIKeyJUIMDKHTODYZHP-UHFFFAOYSA-N
XLogP6.30
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (CID 156515860) is methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1ccc2c(C(O)c3nc(C(=O)OC)c(N=C(c4ccccc4)c4ccccc4)s3)cn(SF)c2c1.
What is the InChIKey of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JUIMDKHTODYZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O5S2/c1-37-28(35)19-13-14-20-21(16-33(40-30)22(20)15-19)25(34)27-32-24(29(36)38-2)26(39-27)31-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,25,34H,1-2H3.
What are the key properties of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 575.64 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156515860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).