2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid

C17H21N3O3S2 — CID 59732935

IUPAC2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(NC(=O)Nc2nc(CC(=O)O)cs2)c(SCC(C)C)c1
InChIInChI=1S/C17H21N3O3S2/c1-10(2)8-24-14-6-11(3)4-5-13(14)19-16(23)20-17-18-12(9-25-17)7-15(21)22/h4-6,9-10H,7-8H2,1-3H3,(H,21,22)(H2,18,19,20,23)
InChIKeyRODMERVVJRFZFU-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.47
Rot. Bonds7

About 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 59732935) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID59732935
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(NC(=O)Nc2nc(CC(=O)O)cs2)c(SCC(C)C)c1
InChIInChI=1S/C17H21N3O3S2/c1-10(2)8-24-14-6-11(3)4-5-13(14)19-16(23)20-17-18-12(9-25-17)7-15(21)22/h4-6,9-10H,7-8H2,1-3H3,(H,21,22)(H2,18,19,20,23)
InChIKeyRODMERVVJRFZFU-UHFFFAOYSA-N
XLogP4.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
2-[[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 59732768
2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 16772505
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231046
2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 41158657
N-methyl-2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxamide
CID 87231359
N-(4-methylphenyl)-2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567499
2-[2-[(2-methoxy-2-phenylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62032289
2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10916868
2-[2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 60708471

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid (CID 59732935) is 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(NC(=O)Nc2nc(CC(=O)O)cs2)c(SCC(C)C)c1.
What is the InChIKey of 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RODMERVVJRFZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-10(2)8-24-14-6-11(3)4-5-13(14)19-16(23)20-17-18-12(9-25-17)7-15(21)22/h4-6,9-10H,7-8H2,1-3H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 379.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 59732935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).