methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

C17H12BrN3O3S2 — CID 17128924

IUPACmethyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C17H12BrN3O3S2/c1-24-15(23)10-5-6-12-13(8-10)26-17(19-12)21-16(25)20-14(22)9-3-2-4-11(18)7-9/h2-8H,1H3,(H2,19,20,21,22,25)
InChIKeyPBNGJEVPCWTGSK-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.97
Rot. Bonds3

About methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128924) has the molecular formula C17H12BrN3O3S2 and a molecular weight of 450.34 g/mol. Its IUPAC name is methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128924
Molecular FormulaC17H12BrN3O3S2
Molecular Weight450.34 g/mol
Exact Mass448.95
IUPAC Namemethyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C17H12BrN3O3S2/c1-24-15(23)10-5-6-12-13(8-10)26-17(19-12)21-16(25)20-14(22)9-3-2-4-11(18)7-9/h2-8H,1H3,(H2,19,20,21,22,25)
InChIKeyPBNGJEVPCWTGSK-UHFFFAOYSA-N
XLogP3.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.97
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 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 46192848
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
methyl 2-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 126194394
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (CID 17128924) is methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Br)c3)sc2c1.
What is the InChIKey of methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is PBNGJEVPCWTGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3S2/c1-24-15(23)10-5-6-12-13(8-10)26-17(19-12)21-16(25)20-14(22)9-3-2-4-11(18)7-9/h2-8H,1H3,(H2,19,20,21,22,25).
What are the key properties of methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 450.34 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).