[7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

C18H17N3O3S — CID 22634532

IUPAC[7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)c2cccc3nc(NC(=O)O)sc23)c(C)c1
InChIInChI=1S/C18H17N3O3S/c1-9-7-10(2)14(11(3)8-9)20-16(22)12-5-4-6-13-15(12)25-17(19-13)21-18(23)24/h4-8H,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyOCQLAPZTLMPCKO-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.56
Rot. Bonds3

About [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

[7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 22634532) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID22634532
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)c2cccc3nc(NC(=O)O)sc23)c(C)c1
InChIInChI=1S/C18H17N3O3S/c1-9-7-10(2)14(11(3)8-9)20-16(22)12-5-4-6-13-15(12)25-17(19-13)21-18(23)24/h4-8H,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyOCQLAPZTLMPCKO-UHFFFAOYSA-N
XLogP4.56
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid with MolForge

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Related Compounds

[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634294
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7193003
[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634271
2-[(2,4,6-trimethylphenyl)carbamoyl]benzoic acid
CID 2249172
2,3-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 8760033
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 7193033
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
2-thiophen-2-yl-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 2385229
4-hydroxy-2-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 103863704
methyl 2-[(2,4,6-trimethylphenyl)carbamoyl]benzoate
CID 108785438
2-hydrazinyl-N-(2,4,6-trimethylphenyl)benzamide
CID 62235197
N-(2,6-dimethylphenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 108512317

Frequently Asked Questions

What is the IUPAC name of [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (CID 22634532) is [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is Cc1cc(C)c(NC(=O)c2cccc3nc(NC(=O)O)sc23)c(C)c1.
What is the InChIKey of [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is OCQLAPZTLMPCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-9-7-10(2)14(11(3)8-9)20-16(22)12-5-4-6-13-15(12)25-17(19-13)21-18(23)24/h4-8H,1-3H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
[7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 355.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 22634532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).