5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C17H13BrClN3O3S2 — CID 3309801

IUPAC5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1cc(OC)c2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C17H13BrClN3O3S2/c1-24-9-6-12(25-2)14-13(7-9)27-17(20-14)22-16(26)21-15(23)10-5-8(18)3-4-11(10)19/h3-7H,1-2H3,(H2,20,21,22,23,26)
InChIKeySHSIYNZXEAREEB-UHFFFAOYSA-N
MW486.80 g/mol
LogP4.86
Rot. Bonds4

About 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 3309801) has the molecular formula C17H13BrClN3O3S2 and a molecular weight of 486.80 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID3309801
Molecular FormulaC17H13BrClN3O3S2
Molecular Weight486.80 g/mol
Exact Mass484.93
IUPAC Name5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1cc(OC)c2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C17H13BrClN3O3S2/c1-24-9-6-12(25-2)14-13(7-9)27-17(20-14)22-16(26)21-15(23)10-5-8(18)3-4-11(10)19/h3-7H,1-2H3,(H2,20,21,22,23,26)
InChIKeySHSIYNZXEAREEB-UHFFFAOYSA-N
XLogP4.86
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.80
LogP ≤ 54.86
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

5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4263889
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide
CID 3297361
2-chloro-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-5-iodobenzamide
CID 5023943
5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
CID 17104551
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
5-chloro-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 3315557
5-bromo-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1341416
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
5-bromo-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 17341167
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 4557888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 3309801) is 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is COc1cc(OC)c2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1.
What is the InChIKey of 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is SHSIYNZXEAREEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O3S2/c1-24-9-6-12(25-2)14-13(7-9)27-17(20-14)22-16(26)21-15(23)10-5-8(18)3-4-11(10)19/h3-7H,1-2H3,(H2,20,21,22,23,26).
What are the key properties of 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 486.80 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3309801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).