methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate

C15H11NO2S2 — CID 4247470

IUPACmethyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=S)c1ccccc1S2
InChIInChI=1S/C15H11NO2S2/c1-18-15(17)9-6-7-13-11(8-9)16-14(19)10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,19)
InChIKeyRSIUFYHSBQCZIT-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.73
Rot. Bonds1

About methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate

methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 4247470) has the molecular formula C15H11NO2S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID4247470
Molecular FormulaC15H11NO2S2
Molecular Weight301.39 g/mol
Exact Mass301.02
IUPAC Namemethyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=S)c1ccccc1S2
InChIInChI=1S/C15H11NO2S2/c1-18-15(17)9-6-7-13-11(8-9)16-14(19)10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,19)
InChIKeyRSIUFYHSBQCZIT-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013924
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260648
methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate
CID 176539202
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]acetamide
CID 9074069
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436

Frequently Asked Questions

What is the IUPAC name of methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate (CID 4247470) is methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)NC(=S)c1ccccc1S2.
What is the InChIKey of methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is RSIUFYHSBQCZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S2/c1-18-15(17)9-6-7-13-11(8-9)16-14(19)10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,19).
What are the key properties of methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate?
methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 4247470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).