5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide

C18H16BrN3O2S2 — CID 17104551

IUPAC5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1nc2c(C)ccc(C)c2s1
InChIInChI=1S/C18H16BrN3O2S2/c1-9-4-5-10(2)15-14(9)20-18(26-15)22-17(25)21-16(23)12-8-11(19)6-7-13(12)24-3/h4-8H,1-3H3,(H2,20,21,22,23,25)
InChIKeyDAAAKUFSMMIPRS-UHFFFAOYSA-N
MW450.38 g/mol
LogP4.81
Rot. Bonds3

About 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide

5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide (PubChem CID 17104551) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
PubChem CID17104551
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC Name5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1nc2c(C)ccc(C)c2s1
InChIInChI=1S/C18H16BrN3O2S2/c1-9-4-5-10(2)15-14(9)20-18(26-15)22-17(25)21-16(23)12-8-11(19)6-7-13(12)24-3/h4-8H,1-3H3,(H2,20,21,22,23,25)
InChIKeyDAAAKUFSMMIPRS-UHFFFAOYSA-N
XLogP4.81
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3309801
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4263889
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 17100360
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
CID 17094512
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide
CID 17100359
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid
CID 28687761
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide (CID 17104551) is 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc2c(C)ccc(C)c2s1.
What is the InChIKey of 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is DAAAKUFSMMIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c1-9-4-5-10(2)15-14(9)20-18(26-15)22-17(25)21-16(23)12-8-11(19)6-7-13(12)24-3/h4-8H,1-3H3,(H2,20,21,22,23,25).
What are the key properties of 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 450.38 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17104551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).