ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate

C30H30N2O4S — CID 144533313

IUPACethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(-c2ccc(-c3snc(C)c3NC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H30N2O4S/c1-4-26(29(33)35-5-2)24-15-11-22(12-16-24)23-13-17-25(18-14-23)28-27(20(3)32-37-28)31-30(34)36-19-21-9-7-6-8-10-21/h6-18,26H,4-5,19H2,1-3H3,(H,31,34)
InChIKeyKNORKLQVDXHQHN-UHFFFAOYSA-N
MW514.65 g/mol
LogP7.59
Rot. Bonds9

About ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate

ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate (PubChem CID 144533313) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate
PubChem CID144533313
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Nameethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(-c2ccc(-c3snc(C)c3NC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H30N2O4S/c1-4-26(29(33)35-5-2)24-15-11-22(12-16-24)23-13-17-25(18-14-23)28-27(20(3)32-37-28)31-30(34)36-19-21-9-7-6-8-10-21/h6-18,26H,4-5,19H2,1-3H3,(H,31,34)
InChIKeyKNORKLQVDXHQHN-UHFFFAOYSA-N
XLogP7.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate with MolForge

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Related Compounds

ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid
CID 144672088
1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266205
benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride
CID 141436157
1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533464
methyl 1-[4-[4-[4-[(3-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266280
methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265789
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144534000
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate
CID 123276904
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate?
The IUPAC name of ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate (CID 144533313) is ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate.
What is the SMILES notation for ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate?
The canonical SMILES for ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate is CCOC(=O)C(CC)c1ccc(-c2ccc(-c3snc(C)c3NC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate?
The InChIKey is KNORKLQVDXHQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-4-26(29(33)35-5-2)24-15-11-22(12-16-24)23-13-17-25(18-14-23)28-27(20(3)32-37-28)31-30(34)36-19-21-9-7-6-8-10-21/h6-18,26H,4-5,19H2,1-3H3,(H,31,34).
What are the key properties of ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate?
ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate has a molecular weight of 514.65 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate is sourced from PubChem (CID 144533313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).