methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate

C23H22ClFN4O4S — CID 52933908

IUPACmethyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3F)cc2)cs1)C(C)C
InChIInChI=1S/C23H22ClFN4O4S/c1-12(2)19(22(31)33-3)29-20(30)21-27-18(11-34-21)13-4-7-15(8-5-13)26-23(32)28-17-9-6-14(24)10-16(17)25/h4-12,19H,1-3H3,(H,29,30)(H2,26,28,32)/t19-/m0/s1
InChIKeyCBNRYUIQFJAORS-IBGZPJMESA-N
MW504.97 g/mol
LogP5.17
Rot. Bonds7

About methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 52933908) has the molecular formula C23H22ClFN4O4S and a molecular weight of 504.97 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
PubChem CID52933908
Molecular FormulaC23H22ClFN4O4S
Molecular Weight504.97 g/mol
Exact Mass504.10
IUPAC Namemethyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3F)cc2)cs1)C(C)C
InChIInChI=1S/C23H22ClFN4O4S/c1-12(2)19(22(31)33-3)29-20(30)21-27-18(11-34-21)13-4-7-15(8-5-13)26-23(32)28-17-9-6-14(24)10-16(17)25/h4-12,19H,1-3H3,(H,29,30)(H2,26,28,32)/t19-/m0/s1
InChIKeyCBNRYUIQFJAORS-IBGZPJMESA-N
XLogP5.17
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52934823
methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
CID 67352415
(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933907
methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine
CID 161425532
methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354289
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52935050
methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 67354364

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate (CID 52933908) is methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3F)cc2)cs1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is CBNRYUIQFJAORS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClFN4O4S/c1-12(2)19(22(31)33-3)29-20(30)21-27-18(11-34-21)13-4-7-15(8-5-13)26-23(32)28-17-9-6-14(24)10-16(17)25/h4-12,19H,1-3H3,(H,29,30)(H2,26,28,32)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 504.97 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 52933908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).