ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate

C28H27N5O4S — CID 58627770

IUPACethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate
SMILESCCOC(=O)N1C(=O)[C@H](Cc2ccc(O)cc2)N=C1Nc1ccc(CCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C28H27N5O4S/c1-2-37-28(36)33-25(35)23(17-19-9-13-21(34)14-10-19)31-26(33)30-20-11-7-18(8-12-20)15-16-29-27-32-22-5-3-4-6-24(22)38-27/h3-14,23,34H,2,15-17H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyYUVWXXGNNRXOFY-QHCPKHFHSA-N
MW529.62 g/mol
LogP5.03
Rot. Bonds8

About ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate

ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate (PubChem CID 58627770) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate
PubChem CID58627770
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Nameethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate
SMILESCCOC(=O)N1C(=O)[C@H](Cc2ccc(O)cc2)N=C1Nc1ccc(CCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C28H27N5O4S/c1-2-37-28(36)33-25(35)23(17-19-9-13-21(34)14-10-19)31-26(33)30-20-11-7-18(8-12-20)15-16-29-27-32-22-5-3-4-6-24(22)38-27/h3-14,23,34H,2,15-17H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyYUVWXXGNNRXOFY-QHCPKHFHSA-N
XLogP5.03
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate?
The IUPAC name of ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate (CID 58627770) is ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate.
What is the SMILES notation for ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate?
The canonical SMILES for ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate is CCOC(=O)N1C(=O)[C@H](Cc2ccc(O)cc2)N=C1Nc1ccc(CCNc2nc3ccccc3s2)cc1.
What is the InChIKey of ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate?
The InChIKey is YUVWXXGNNRXOFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-2-37-28(36)33-25(35)23(17-19-9-13-21(34)14-10-19)31-26(33)30-20-11-7-18(8-12-20)15-16-29-27-32-22-5-3-4-6-24(22)38-27/h3-14,23,34H,2,15-17H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1.
What are the key properties of ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate?
ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate is sourced from PubChem (CID 58627770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).