3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide

C16H11Br2N3O3S2 — CID 21167210

IUPAC3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1nc2ccc(O)cc2s1
InChIInChI=1S/C16H11Br2N3O3S2/c1-24-13-9(4-7(17)5-10(13)18)14(23)20-15(25)21-16-19-11-3-2-8(22)6-12(11)26-16/h2-6,22H,1H3,(H2,19,20,21,23,25)
InChIKeyWQXWANPTWSFZFK-UHFFFAOYSA-N
MW517.22 g/mol
LogP4.66
Rot. Bonds3

About 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide (PubChem CID 21167210) has the molecular formula C16H11Br2N3O3S2 and a molecular weight of 517.22 g/mol. Its IUPAC name is 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
PubChem CID21167210
Molecular FormulaC16H11Br2N3O3S2
Molecular Weight517.22 g/mol
Exact Mass514.86
IUPAC Name3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1nc2ccc(O)cc2s1
InChIInChI=1S/C16H11Br2N3O3S2/c1-24-13-9(4-7(17)5-10(13)18)14(23)20-15(25)21-16-19-11-3-2-8(22)6-12(11)26-16/h2-6,22H,1H3,(H2,19,20,21,23,25)
InChIKeyWQXWANPTWSFZFK-UHFFFAOYSA-N
XLogP4.66
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.22
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide
CID 3908828
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 3528425
5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4263889
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316549
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
3,5-dibromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113663
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 4311493
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
5-bromo-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1341416

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide (CID 21167210) is 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide is COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1nc2ccc(O)cc2s1.
What is the InChIKey of 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is WQXWANPTWSFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N3O3S2/c1-24-13-9(4-7(17)5-10(13)18)14(23)20-15(25)21-16-19-11-3-2-8(22)6-12(11)26-16/h2-6,22H,1H3,(H2,19,20,21,23,25).
What are the key properties of 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide?
3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 517.22 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 21167210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).