5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide

C27H31ClN6O7 — CID 143778013

IUPAC5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide
SMILESC=N/C=C(O)\C=N\CCN(CCNC)C(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1.NC=O
InChIInChI=1S/C26H28ClN5O6.CH3NO/c1-28-8-10-32(11-9-30-15-17(33)14-29-2)26(36)24-23(16-4-6-18(37-3)7-5-16)25(38-31-24)19-12-20(27)22(35)13-21(19)34;2-1-3/h4-7,12-15,28,33-35H,2,8-11H2,1,3H3;1H,(H2,2,3)/b17-14+,30-15+;
InChIKeyNJSJQNQYNQLMMI-BYYRPYRQSA-N
MW587.03 g/mol
LogP3.02
Rot. Bonds12

About 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide

5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide (PubChem CID 143778013) has the molecular formula C27H31ClN6O7 and a molecular weight of 587.03 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide.

Molecular Properties

Compound Name5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide
PubChem CID143778013
Molecular FormulaC27H31ClN6O7
Molecular Weight587.03 g/mol
Exact Mass586.19
IUPAC Name5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide
SMILESC=N/C=C(O)\C=N\CCN(CCNC)C(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1.NC=O
InChIInChI=1S/C26H28ClN5O6.CH3NO/c1-28-8-10-32(11-9-30-15-17(33)14-29-2)26(36)24-23(16-4-6-18(37-3)7-5-16)25(38-31-24)19-12-20(27)22(35)13-21(19)34;2-1-3/h4-7,12-15,28,33-35H,2,8-11H2,1,3H3;1H,(H2,2,3)/b17-14+,30-15+;
InChIKeyNJSJQNQYNQLMMI-BYYRPYRQSA-N
XLogP3.02
TPSA196.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.03
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-fluoroethyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 143528322
ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate
CID 143778008
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 24774440
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide
CID 143645485
5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 70895951
5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 146297700
5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine
CID 142932062
4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol
CID 143777991
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide
CID 143777990
2-[3-amino-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-4-ethyl-5-methoxyphenol
CID 952905
8-methoxy-N,N-dipropyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 46087270

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide?
The IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide (CID 143778013) is 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide.
What is the SMILES notation for 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide?
The canonical SMILES for 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide is C=N/C=C(O)\C=N\CCN(CCNC)C(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1.NC=O.
What is the InChIKey of 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide?
The InChIKey is NJSJQNQYNQLMMI-BYYRPYRQSA-N. The full InChI is InChI=1S/C26H28ClN5O6.CH3NO/c1-28-8-10-32(11-9-30-15-17(33)14-29-2)26(36)24-23(16-4-6-18(37-3)7-5-16)25(38-31-24)19-12-20(27)22(35)13-21(19)34;2-1-3/h4-7,12-15,28,33-35H,2,8-11H2,1,3H3;1H,(H2,2,3)/b17-14+,30-15+;.
What are the key properties of 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide?
5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide has a molecular weight of 587.03 g/mol, XLogP of 3.02, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide is sourced from PubChem (CID 143778013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).