(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid

C19H18ClN3O2S2 — CID 100572032

IUPAC(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
SMILESCCc1nc2ccc(NC(=S)N[C@H](CC(=O)O)c3cccc(Cl)c3)cc2s1
InChIInChI=1S/C19H18ClN3O2S2/c1-2-17-22-14-7-6-13(9-16(14)27-17)21-19(26)23-15(10-18(24)25)11-4-3-5-12(20)8-11/h3-9,15H,2,10H2,1H3,(H,24,25)(H2,21,23,26)/t15-/m1/s1
InChIKeyRPYPOZDPOMIYQD-OAHLLOKOSA-N
MW419.96 g/mol
LogP5.01
Rot. Bonds6

About (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid

(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid (PubChem CID 100572032) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
PubChem CID100572032
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
SMILESCCc1nc2ccc(NC(=S)N[C@H](CC(=O)O)c3cccc(Cl)c3)cc2s1
InChIInChI=1S/C19H18ClN3O2S2/c1-2-17-22-14-7-6-13(9-16(14)27-17)21-19(26)23-15(10-18(24)25)11-4-3-5-12(20)8-11/h3-9,15H,2,10H2,1H3,(H,24,25)(H2,21,23,26)/t15-/m1/s1
InChIKeyRPYPOZDPOMIYQD-OAHLLOKOSA-N
XLogP5.01
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572027
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
CID 100566727
3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203238
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100567041
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100566959
1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100566690
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 133203198
3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 100569200
2-(3-chlorophenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9473411
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid?
The IUPAC name of (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid (CID 100572032) is (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid?
The canonical SMILES for (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid is CCc1nc2ccc(NC(=S)N[C@H](CC(=O)O)c3cccc(Cl)c3)cc2s1.
What is the InChIKey of (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid?
The InChIKey is RPYPOZDPOMIYQD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-2-17-22-14-7-6-13(9-16(14)27-17)21-19(26)23-15(10-18(24)25)11-4-3-5-12(20)8-11/h3-9,15H,2,10H2,1H3,(H,24,25)(H2,21,23,26)/t15-/m1/s1.
What are the key properties of (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid?
(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid has a molecular weight of 419.96 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 100572032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).