[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

C18H16BrN3O3S — CID 22634271

IUPAC[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)c2cc(Br)cc3sc(NC(=O)O)nc23)c(C)c1
InChIInChI=1S/C18H16BrN3O3S/c1-8-4-9(2)14(10(3)5-8)20-16(23)12-6-11(19)7-13-15(12)21-17(26-13)22-18(24)25/h4-7H,1-3H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyHNKASNMTNQXWQL-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.33
Rot. Bonds3

About [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 22634271) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID22634271
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)c2cc(Br)cc3sc(NC(=O)O)nc23)c(C)c1
InChIInChI=1S/C18H16BrN3O3S/c1-8-4-9(2)14(10(3)5-8)20-16(23)12-6-11(19)7-13-15(12)21-17(26-13)22-18(24)25/h4-7H,1-3H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyHNKASNMTNQXWQL-UHFFFAOYSA-N
XLogP5.33
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid with MolForge

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Related Compounds

[7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634532
[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634294
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
4-methoxy-2-(methylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634495
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
2-(4-bromophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7926926
5-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 60735708
3-bromo-5-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 104851725

Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (CID 22634271) is [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is Cc1cc(C)c(NC(=O)c2cc(Br)cc3sc(NC(=O)O)nc23)c(C)c1.
What is the InChIKey of [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is HNKASNMTNQXWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-8-4-9(2)14(10(3)5-8)20-16(23)12-6-11(19)7-13-15(12)21-17(26-13)22-18(24)25/h4-7H,1-3H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 434.32 g/mol, XLogP of 5.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 22634271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).