1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

C18H16ClN3O3S — CID 42899546

IUPAC1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESNC(=O)NC(CC(=O)OCc1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C18H16ClN3O3S/c19-12-6-2-1-5-11(12)14(22-18(20)24)9-17(23)25-10-16-21-13-7-3-4-8-15(13)26-16/h1-8,14H,9-10H2,(H3,20,22,24)
InChIKeyVMCAFVNDXGUKNB-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.79
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 42899546) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID42899546
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESNC(=O)NC(CC(=O)OCc1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C18H16ClN3O3S/c19-12-6-2-1-5-11(12)14(22-18(20)24)9-17(23)25-10-16-21-13-7-3-4-8-15(13)26-16/h1-8,14H,9-10H2,(H3,20,22,24)
InChIKeyVMCAFVNDXGUKNB-UHFFFAOYSA-N
XLogP3.79
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7214705
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 86925589
[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 42899546) is 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is NC(=O)NC(CC(=O)OCc1nc2ccccc2s1)c1ccccc1Cl.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is VMCAFVNDXGUKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c19-12-6-2-1-5-11(12)14(22-18(20)24)9-17(23)25-10-16-21-13-7-3-4-8-15(13)26-16/h1-8,14H,9-10H2,(H3,20,22,24).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 389.86 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 42899546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).