[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate

C19H19N3O3S — CID 21413329

IUPAC[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate
SMILESCc1cccc(NC(=O)Nc2nc3ccc(OC(=O)C(C)C)cc3s2)c1
InChIInChI=1S/C19H19N3O3S/c1-11(2)17(23)25-14-7-8-15-16(10-14)26-19(21-15)22-18(24)20-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H2,20,21,22,24)
InChIKeyACOVGXKFQZFMLT-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.81
Rot. Bonds4

About [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate

[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate (PubChem CID 21413329) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate
PubChem CID21413329
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate
SMILESCc1cccc(NC(=O)Nc2nc3ccc(OC(=O)C(C)C)cc3s2)c1
InChIInChI=1S/C19H19N3O3S/c1-11(2)17(23)25-14-7-8-15-16(10-14)26-19(21-15)22-18(24)20-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H2,20,21,22,24)
InChIKeyACOVGXKFQZFMLT-UHFFFAOYSA-N
XLogP4.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
1-(3-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83287784
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7919906
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289861
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate?
The IUPAC name of [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate (CID 21413329) is [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate.
What is the SMILES notation for [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate?
The canonical SMILES for [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate is Cc1cccc(NC(=O)Nc2nc3ccc(OC(=O)C(C)C)cc3s2)c1.
What is the InChIKey of [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate?
The InChIKey is ACOVGXKFQZFMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11(2)17(23)25-14-7-8-15-16(10-14)26-19(21-15)22-18(24)20-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H2,20,21,22,24).
What are the key properties of [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate?
[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate has a molecular weight of 369.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate is sourced from PubChem (CID 21413329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).