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

C23H23ClN4O4S — CID 52934823

IUPACmethyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)cs1)C(C)C
InChIInChI=1S/C23H23ClN4O4S/c1-13(2)19(22(30)32-3)28-20(29)21-26-18(12-33-21)14-8-10-15(11-9-14)25-23(31)27-17-7-5-4-6-16(17)24/h4-13,19H,1-3H3,(H,28,29)(H2,25,27,31)
InChIKeyMCDZSJMSYNPWHM-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.03
Rot. Bonds7

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

methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 52934823) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
PubChem CID52934823
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Namemethyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)cs1)C(C)C
InChIInChI=1S/C23H23ClN4O4S/c1-13(2)19(22(30)32-3)28-20(29)21-26-18(12-33-21)14-8-10-15(11-9-14)25-23(31)27-17-7-5-4-6-16(17)24/h4-13,19H,1-3H3,(H,28,29)(H2,25,27,31)
InChIKeyMCDZSJMSYNPWHM-UHFFFAOYSA-N
XLogP5.03
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52933908
(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933907
N-[4-[2-[(2-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 4799137
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52934366
methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine
CID 161425532
methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52935050
(2R)-N-(2-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 25361158
methyl (2S)-2-[[3-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354878
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
CID 141314135
methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
CID 67352415
methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
CID 67353470
methyl (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate (CID 52934823) is methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)cs1)C(C)C.
What is the InChIKey of methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is MCDZSJMSYNPWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-13(2)19(22(30)32-3)28-20(29)21-26-18(12-33-21)14-8-10-15(11-9-14)25-23(31)27-17-7-5-4-6-16(17)24/h4-13,19H,1-3H3,(H,28,29)(H2,25,27,31).
What are the key properties of methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 486.98 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 52934823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).