[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone

C30H30N2O2S2 — CID 4832604

IUPAC[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1oc2ccccc2c1CSCc1ccccc1
InChIInChI=1S/C30H30N2O2S2/c1-21(2)23-13-6-8-15-26(23)31-30-32(17-10-18-36-30)29(33)28-25(24-14-7-9-16-27(24)34-28)20-35-19-22-11-4-3-5-12-22/h3-9,11-16,21H,10,17-20H2,1-2H3/b31-30-
InChIKeyBZCVWTXTVQSESE-KTMFPKCZSA-N
MW514.72 g/mol
LogP8.26
Rot. Bonds7

About [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone

[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone (PubChem CID 4832604) has the molecular formula C30H30N2O2S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone.

Molecular Properties

Compound Name[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
PubChem CID4832604
Molecular FormulaC30H30N2O2S2
Molecular Weight514.72 g/mol
Exact Mass514.17
IUPAC Name[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1oc2ccccc2c1CSCc1ccccc1
InChIInChI=1S/C30H30N2O2S2/c1-21(2)23-13-6-8-15-26(23)31-30-32(17-10-18-36-30)29(33)28-25(24-14-7-9-16-27(24)34-28)20-35-19-22-11-4-3-5-12-22/h3-9,11-16,21H,10,17-20H2,1-2H3/b31-30-
InChIKeyBZCVWTXTVQSESE-KTMFPKCZSA-N
XLogP8.26
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

furan-2-yl-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 2475886
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8526834
N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide
CID 16592422
[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7924091
N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2451090
N'-benzoyl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 8881063
1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 2649696
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
4-[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 17472214
3,4-dihydro-2H-quinolin-1-yl-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 18077873
(2-fluorophenyl)-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 7947794
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2461594

Frequently Asked Questions

What is the IUPAC name of [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The IUPAC name of [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone (CID 4832604) is [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone.
What is the SMILES notation for [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The canonical SMILES for [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone is CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1oc2ccccc2c1CSCc1ccccc1.
What is the InChIKey of [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The InChIKey is BZCVWTXTVQSESE-KTMFPKCZSA-N. The full InChI is InChI=1S/C30H30N2O2S2/c1-21(2)23-13-6-8-15-26(23)31-30-32(17-10-18-36-30)29(33)28-25(24-14-7-9-16-27(24)34-28)20-35-19-22-11-4-3-5-12-22/h3-9,11-16,21H,10,17-20H2,1-2H3/b31-30-.
What are the key properties of [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone has a molecular weight of 514.72 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone is sourced from PubChem (CID 4832604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).