3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C21H18ClN3O4S — CID 75992807

IUPAC3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)Nc1nc(C(=O)Nc2ccccc2Cl)cs1
InChIInChI=1S/C21H18ClN3O4S/c22-15-8-4-5-9-16(15)23-20(29)17-12-30-21(24-17)25-19(28)14(11-18(26)27)10-13-6-2-1-3-7-13/h1-9,12,14H,10-11H2,(H,23,29)(H,26,27)(H,24,25,28)
InChIKeyLCVYSEKVFHJKOO-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.32
Rot. Bonds8

About 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 75992807) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID75992807
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)Nc1nc(C(=O)Nc2ccccc2Cl)cs1
InChIInChI=1S/C21H18ClN3O4S/c22-15-8-4-5-9-16(15)23-20(29)17-12-30-21(24-17)25-19(28)14(11-18(26)27)10-13-6-2-1-3-7-13/h1-9,12,14H,10-11H2,(H,23,29)(H,26,27)(H,24,25,28)
InChIKeyLCVYSEKVFHJKOO-UHFFFAOYSA-N
XLogP4.32
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 87311038
N-(2-bromophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550682
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 75180787
(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 89397172
2-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
CID 65199403
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605270
N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550703
2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 42813509
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67413965

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 75992807) is 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)CC(Cc1ccccc1)C(=O)Nc1nc(C(=O)Nc2ccccc2Cl)cs1.
What is the InChIKey of 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is LCVYSEKVFHJKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c22-15-8-4-5-9-16(15)23-20(29)17-12-30-21(24-17)25-19(28)14(11-18(26)27)10-13-6-2-1-3-7-13/h1-9,12,14H,10-11H2,(H,23,29)(H,26,27)(H,24,25,28).
What are the key properties of 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 443.91 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 75992807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).