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

C19H18BrN3O4S2 — CID 4263889

IUPAC5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1cc(OC)c2nc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)sc2c1
InChIInChI=1S/C19H18BrN3O4S2/c1-9-5-10(20)6-12(16(9)27-4)17(24)22-18(28)23-19-21-15-13(26-3)7-11(25-2)8-14(15)29-19/h5-8H,1-4H3,(H2,21,22,23,24,28)
InChIKeyZZTGYEWMOWWPIT-UHFFFAOYSA-N
MW496.41 g/mol
LogP4.52
Rot. Bonds5

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

5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 4263889) has the molecular formula C19H18BrN3O4S2 and a molecular weight of 496.41 g/mol. Its IUPAC name is 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID4263889
Molecular FormulaC19H18BrN3O4S2
Molecular Weight496.41 g/mol
Exact Mass494.99
IUPAC Name5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1cc(OC)c2nc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)sc2c1
InChIInChI=1S/C19H18BrN3O4S2/c1-9-5-10(20)6-12(16(9)27-4)17(24)22-18(28)23-19-21-15-13(26-3)7-11(25-2)8-14(15)29-19/h5-8H,1-4H3,(H2,21,22,23,24,28)
InChIKeyZZTGYEWMOWWPIT-UHFFFAOYSA-N
XLogP4.52
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide
CID 3297361
5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
CID 17104551
3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5182049
3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
CID 21167210
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19631072
5-chloro-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 3315557
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 4311493
dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 17113848
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 3528425

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide (CID 4263889) is 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide is COc1cc(OC)c2nc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)sc2c1.
What is the InChIKey of 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is ZZTGYEWMOWWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S2/c1-9-5-10(20)6-12(16(9)27-4)17(24)22-18(28)23-19-21-15-13(26-3)7-11(25-2)8-14(15)29-19/h5-8H,1-4H3,(H2,21,22,23,24,28).
What are the key properties of 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 496.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 4263889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).