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

C18H15N3O3S2 — CID 5046623

IUPACmethyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-10-19-14-8-7-13(9-15(14)26-10)20-18(25)21-16(22)11-3-5-12(6-4-11)17(23)24-2/h3-9H,1-2H3,(H2,20,21,22,25)
InChIKeyWKJYDSLFFPVFOE-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.52
Rot. Bonds3

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

methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate (PubChem CID 5046623) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate
PubChem CID5046623
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Namemethyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-10-19-14-8-7-13(9-15(14)26-10)20-18(25)21-16(22)11-3-5-12(6-4-11)17(23)24-2/h3-9H,1-2H3,(H2,20,21,22,25)
InChIKeyWKJYDSLFFPVFOE-UHFFFAOYSA-N
XLogP3.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 3386636
3-methoxy-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 26693829
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 47300462
4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
CID 8011547
4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17098569
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4822322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate (CID 5046623) is methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc3nc(C)sc3c2)cc1.
What is the InChIKey of methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate?
The InChIKey is WKJYDSLFFPVFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-10-19-14-8-7-13(9-15(14)26-10)20-18(25)21-16(22)11-3-5-12(6-4-11)17(23)24-2/h3-9H,1-2H3,(H2,20,21,22,25).
What are the key properties of methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate?
methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate has a molecular weight of 385.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 5046623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).