methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

C17H11BrClN3O3S2 — CID 17128932

IUPACmethyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C17H11BrClN3O3S2/c1-25-15(24)8-2-5-12-13(6-8)27-17(20-12)22-16(26)21-14(23)10-7-9(18)3-4-11(10)19/h2-7H,1H3,(H2,20,21,22,23,26)
InChIKeyVDXWWPGPOQQGOF-UHFFFAOYSA-N
MW484.78 g/mol
LogP4.63
Rot. Bonds3

About methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128932) has the molecular formula C17H11BrClN3O3S2 and a molecular weight of 484.78 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128932
Molecular FormulaC17H11BrClN3O3S2
Molecular Weight484.78 g/mol
Exact Mass482.91
IUPAC Namemethyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C17H11BrClN3O3S2/c1-25-15(24)8-2-5-12-13(6-8)27-17(20-12)22-16(26)21-14(23)10-7-9(18)3-4-11(10)19/h2-7H,1H3,(H2,20,21,22,23,26)
InChIKeyVDXWWPGPOQQGOF-UHFFFAOYSA-N
XLogP4.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.78
LogP ≤ 54.63
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-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3309801
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
CID 21167210
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide
CID 1396408
methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 126194394
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 46192848
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 4995122

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (CID 17128932) is methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1.
What is the InChIKey of methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is VDXWWPGPOQQGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN3O3S2/c1-25-15(24)8-2-5-12-13(6-8)27-17(20-12)22-16(26)21-14(23)10-7-9(18)3-4-11(10)19/h2-7H,1H3,(H2,20,21,22,23,26).
What are the key properties of methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 484.78 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).