methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate

C18H15N3O3S3 — CID 4049580

IUPACmethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc3nc(SC)sc3c2)cc1
InChIInChI=1S/C18H15N3O3S3/c1-24-16(23)11-5-3-10(4-6-11)15(22)21-17(25)19-12-7-8-13-14(9-12)27-18(20-13)26-2/h3-9H,1-2H3,(H2,19,21,22,25)
InChIKeyUMUDBRGEAMUKCX-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.93
Rot. Bonds4

About methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate

methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate (PubChem CID 4049580) has the molecular formula C18H15N3O3S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate
PubChem CID4049580
Molecular FormulaC18H15N3O3S3
Molecular Weight417.54 g/mol
Exact Mass417.03
IUPAC Namemethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc3nc(SC)sc3c2)cc1
InChIInChI=1S/C18H15N3O3S3/c1-24-16(23)11-5-3-10(4-6-11)15(22)21-17(25)19-12-7-8-13-14(9-12)27-18(20-13)26-2/h3-9H,1-2H3,(H2,19,21,22,25)
InChIKeyUMUDBRGEAMUKCX-UHFFFAOYSA-N
XLogP3.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate (CID 4049580) is methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc3nc(SC)sc3c2)cc1.
What is the InChIKey of methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate?
The InChIKey is UMUDBRGEAMUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S3/c1-24-16(23)11-5-3-10(4-6-11)15(22)21-17(25)19-12-7-8-13-14(9-12)27-18(20-13)26-2/h3-9H,1-2H3,(H2,19,21,22,25).
What are the key properties of methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate?
methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate has a molecular weight of 417.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 4049580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).