2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H20N4O4S — CID 10916868

IUPAC2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26)
InChIKeyDPCXVOPNKMKKHC-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.90
Rot. Bonds7

About 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 10916868) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID10916868
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26)
InChIKeyDPCXVOPNKMKKHC-UHFFFAOYSA-N
XLogP3.90
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 60708471
2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 16772505
N-(4-methylphenyl)-2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567499
2-[2-(methylamino)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 110386251
2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 41158657
2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide
CID 18567591
2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-N-(2-phenylphenyl)acetamide
CID 41158629
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)acetamide
CID 51258130
2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 18567492
2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 18567598
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 26841633

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 10916868) is 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DPCXVOPNKMKKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26).
What are the key properties of 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 10916868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).